AC92744
712-52-7 | Bromo-(4-fluoro-phenyl)-acetic acid ethyl ester
Manufacturer: A2B Chem
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CatalogNumber
AC92744
ChemicalName
Bromo-(4-fluoro-phenyl)-acetic acid ethyl ester
CasNumber
712-52-7
MolecularFormula
C10H10BrFO2
MolecularWeight
261.0876
MdlNumber
MFCD00204082
Smiles
CCOC(=O)C(c1ccc(cc1)F)Br
Complexity
191
Covalently-bondedUnitCount
1
HeavyAtomCount
14
HydrogenBondAcceptorCount
3
RotatableBondCount
4
UndefinedAtomStereocenterCount
1
Xlogp3
3.1
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CatalogNumber: AC92744
ChemicalName: Bromo-(4-fluoro-phenyl)-acetic acid ethyl ester
CasNumber: 712-52-7
MolecularFormula: C10H10BrFO2
MolecularWeight: 261.0876
MdlNumber: MFCD00204082
Smiles: CCOC(=O)C(c1ccc(cc1)F)Br
Complexity: 191
Covalently-bondedUnitCount: 1
HeavyAtomCount: 14
HydrogenBondAcceptorCount: 3
RotatableBondCount: 4
UndefinedAtomStereocenterCount: 1
Xlogp3: 3.1
CatalogNumber:
AC92744
ChemicalName:
Bromo-(4-fluoro-phenyl)-acetic acid ethyl ester
CasNumber:
712-52-7
MolecularFormula:
C10H10BrFO2
MolecularWeight:
261.0876
MdlNumber:
MFCD00204082
Smiles:
CCOC(=O)C(c1ccc(cc1)F)Br
Complexity:
191
Covalently-bondedUnitCount:
1
HeavyAtomCount:
14
HydrogenBondAcceptorCount:
3
RotatableBondCount:
4
UndefinedAtomStereocenterCount:
1
Xlogp3:
3.1
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Smiles: O=C1NCCNCCNCCNC(=O)C1
Complexity: __
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HeavyAtomCount: __
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RotatableBondCount: __
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Xlogp3: __
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Smiles:
O=C1NCCNCCNCCNC(=O)C1
Complexity:
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HydrogenBondAcceptorCount:
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Smiles: O=C1CCN(C(=O)N1)C1CCCCC1
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Smiles:
O=C1CCN(C(=O)N1)C1CCCCC1
Complexity:
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Covalently-bondedUnitCount:
__
HeavyAtomCount:
__
HydrogenBondAcceptorCount:
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RotatableBondCount:
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UndefinedAtomStereocenterCount:
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Smiles: [N-]=[N+]=C1C=Cc2c(C1=O)cccc2S(=O)(=O)Oc1c(Br)cc(c(c1Br)OS(=O)(=O)c1cccc2c1C=CC(=[N+]=[N-])C2=O)C(=O)c1ccccc1
Complexity: __
Covalently-bondedUnitCount: __
HeavyAtomCount: __
HydrogenBondAcceptorCount: __
RotatableBondCount: __
UndefinedAtomStereocenterCount: __
Xlogp3: __
CatalogNumber:
__
ChemicalName:
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CasNumber:
__
MolecularFormula:
__
MolecularWeight:
__
MdlNumber:
__
Smiles:
[N-]=[N+]=C1C=Cc2c(C1=O)cccc2S(=O)(=O)Oc1c(Br)cc(c(c1Br)OS(=O)(=O)c1cccc2c1C=CC(=[N+]=[N-])C2=O)C(=O)c1ccccc1
Complexity:
__
Covalently-bondedUnitCount:
__
HeavyAtomCount:
__
HydrogenBondAcceptorCount:
__
RotatableBondCount:
__
UndefinedAtomStereocenterCount:
__
Xlogp3:
__