3-bromo-2-[(3,5-difluorobenzoyl)amino]benzoic acid

C14H8BrF2NO3 — CID 63112961

IUPAC3-bromo-2-[(3,5-difluorobenzoyl)amino]benzoic acid
SMILESO=C(Nc1c(Br)cccc1C(=O)O)c1cc(F)cc(F)c1
InChIInChI=1S/C14H8BrF2NO3/c15-11-3-1-2-10(14(20)21)12(11)18-13(19)7-4-8(16)6-9(17)5-7/h1-6H,(H,18,19)(H,20,21)
InChIKeyWBJNZYILVSPFFB-UHFFFAOYSA-N
MW356.12 g/mol
LogP3.68
Rot. Bonds3

About 3-bromo-2-[(3,5-difluorobenzoyl)amino]benzoic acid

3-bromo-2-[(3,5-difluorobenzoyl)amino]benzoic acid (PubChem CID 63112961) has the molecular formula C14H8BrF2NO3 and a molecular weight of 356.12 g/mol. Its IUPAC name is 3-bromo-2-[(3,5-difluorobenzoyl)amino]benzoic acid.

Molecular Properties

Compound Name3-bromo-2-[(3,5-difluorobenzoyl)amino]benzoic acid
PubChem CID63112961
Molecular FormulaC14H8BrF2NO3
Molecular Weight356.12 g/mol
Exact Mass354.97
IUPAC Name3-bromo-2-[(3,5-difluorobenzoyl)amino]benzoic acid
SMILESO=C(Nc1c(Br)cccc1C(=O)O)c1cc(F)cc(F)c1
InChIInChI=1S/C14H8BrF2NO3/c15-11-3-1-2-10(14(20)21)12(11)18-13(19)7-4-8(16)6-9(17)5-7/h1-6H,(H,18,19)(H,20,21)
InChIKeyWBJNZYILVSPFFB-UHFFFAOYSA-N
XLogP3.68
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.12
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-bromo-2-[(4-bromobenzoyl)amino]benzoic acid
CID 63112551
2-[(3-bromo-5-fluorobenzoyl)amino]-3-methylbenzoic acid
CID 43248205
2-[(3-bromo-5-fluorobenzoyl)amino]-3-chlorobenzoic acid
CID 107047530
2-[(4-bromo-3-fluorobenzoyl)amino]-3-fluorobenzoic acid
CID 81497359
3-bromo-2-[(2,5-dihydroxybenzoyl)amino]benzoic acid
CID 107721654
3-bromo-2-[(4-fluorophenyl)carbamoylamino]benzoic acid
CID 63112803
3-[(3-bromo-5-fluorobenzoyl)amino]-2-hydroxybenzoic acid
CID 104832762
5-bromo-2-[(3,5-difluorobenzoyl)amino]benzoic acid
CID 45434249
3-bromo-2-[(2,4-dimethylbenzoyl)amino]benzoic acid
CID 63113012
3-bromo-2-[(2,4-dichlorobenzoyl)amino]benzoic acid
CID 63112414
3-bromo-2-[(5-bromothiophene-2-carbonyl)amino]benzoic acid
CID 63112917
3-bromo-2-(thiophene-2-carbonylamino)benzoic acid
CID 63113001

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-[(3,5-difluorobenzoyl)amino]benzoic acid?
The IUPAC name of 3-bromo-2-[(3,5-difluorobenzoyl)amino]benzoic acid (CID 63112961) is 3-bromo-2-[(3,5-difluorobenzoyl)amino]benzoic acid.
What is the SMILES notation for 3-bromo-2-[(3,5-difluorobenzoyl)amino]benzoic acid?
The canonical SMILES for 3-bromo-2-[(3,5-difluorobenzoyl)amino]benzoic acid is O=C(Nc1c(Br)cccc1C(=O)O)c1cc(F)cc(F)c1.
What is the InChIKey of 3-bromo-2-[(3,5-difluorobenzoyl)amino]benzoic acid?
The InChIKey is WBJNZYILVSPFFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8BrF2NO3/c15-11-3-1-2-10(14(20)21)12(11)18-13(19)7-4-8(16)6-9(17)5-7/h1-6H,(H,18,19)(H,20,21).
What are the key properties of 3-bromo-2-[(3,5-difluorobenzoyl)amino]benzoic acid?
3-bromo-2-[(3,5-difluorobenzoyl)amino]benzoic acid has a molecular weight of 356.12 g/mol, XLogP of 3.68, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-[(3,5-difluorobenzoyl)amino]benzoic acid is sourced from PubChem (CID 63112961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).