3-[[(4-bromo-2-fluorobenzoyl)amino]methyl]benzoic acid

C15H11BrFNO3 — CID 60894951

IUPAC3-[[(4-bromo-2-fluorobenzoyl)amino]methyl]benzoic acid
SMILESO=C(O)c1cccc(CNC(=O)c2ccc(Br)cc2F)c1
InChIInChI=1S/C15H11BrFNO3/c16-11-4-5-12(13(17)7-11)14(19)18-8-9-2-1-3-10(6-9)15(20)21/h1-7H,8H2,(H,18,19)(H,20,21)
InChIKeyNMVBXRDZXYCYHH-UHFFFAOYSA-N
MW352.16 g/mol
LogP3.22
Rot. Bonds4

About 3-[[(4-bromo-2-fluorobenzoyl)amino]methyl]benzoic acid

3-[[(4-bromo-2-fluorobenzoyl)amino]methyl]benzoic acid (PubChem CID 60894951) has the molecular formula C15H11BrFNO3 and a molecular weight of 352.16 g/mol. Its IUPAC name is 3-[[(4-bromo-2-fluorobenzoyl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[(4-bromo-2-fluorobenzoyl)amino]methyl]benzoic acid
PubChem CID60894951
Molecular FormulaC15H11BrFNO3
Molecular Weight352.16 g/mol
Exact Mass350.99
IUPAC Name3-[[(4-bromo-2-fluorobenzoyl)amino]methyl]benzoic acid
SMILESO=C(O)c1cccc(CNC(=O)c2ccc(Br)cc2F)c1
InChIInChI=1S/C15H11BrFNO3/c16-11-4-5-12(13(17)7-11)14(19)18-8-9-2-1-3-10(6-9)15(20)21/h1-7H,8H2,(H,18,19)(H,20,21)
InChIKeyNMVBXRDZXYCYHH-UHFFFAOYSA-N
XLogP3.22
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.16
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[[(2,3,4-trifluorobenzoyl)amino]methyl]benzoic acid
CID 84761710
3-[[(3-fluorobenzoyl)amino]methyl]benzoic acid
CID 60893305
3-[[(4-fluoro-2-hydroxybenzoyl)amino]methyl]benzoic acid
CID 107013440
4-bromo-2-fluoro-N-[[3-(2-methoxyethoxy)phenyl]methyl]benzamide
CID 166179858
4-bromo-2-fluoro-N-[(4-hydroxyphenyl)methyl]benzamide
CID 115577900
5-[[(4-bromo-2-fluorobenzoyl)amino]methyl]pyridine-2-carboxylic acid
CID 81091927
5-bromo-2-fluoro-N-[(3-hydroxyphenyl)methyl]benzamide
CID 47292159
4-bromo-N-[(3-fluorophenyl)methyl]-2-hydroxybenzamide
CID 47436066
2,4-dibromo-N-[(3-bromophenyl)methyl]benzamide
CID 107939159
3-(benzamidomethyl)benzoic acid;ethane
CID 90875099
4-bromo-N-[(3-fluorophenyl)methyl]-2-sulfanylbenzamide
CID 107022076
[4-[[(4-bromo-2-fluorobenzoyl)amino]methyl]phenyl]methyl-dimethylazanium
CID 8533449

Frequently Asked Questions

What is the IUPAC name of 3-[[(4-bromo-2-fluorobenzoyl)amino]methyl]benzoic acid?
The IUPAC name of 3-[[(4-bromo-2-fluorobenzoyl)amino]methyl]benzoic acid (CID 60894951) is 3-[[(4-bromo-2-fluorobenzoyl)amino]methyl]benzoic acid.
What is the SMILES notation for 3-[[(4-bromo-2-fluorobenzoyl)amino]methyl]benzoic acid?
The canonical SMILES for 3-[[(4-bromo-2-fluorobenzoyl)amino]methyl]benzoic acid is O=C(O)c1cccc(CNC(=O)c2ccc(Br)cc2F)c1.
What is the InChIKey of 3-[[(4-bromo-2-fluorobenzoyl)amino]methyl]benzoic acid?
The InChIKey is NMVBXRDZXYCYHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrFNO3/c16-11-4-5-12(13(17)7-11)14(19)18-8-9-2-1-3-10(6-9)15(20)21/h1-7H,8H2,(H,18,19)(H,20,21).
What are the key properties of 3-[[(4-bromo-2-fluorobenzoyl)amino]methyl]benzoic acid?
3-[[(4-bromo-2-fluorobenzoyl)amino]methyl]benzoic acid has a molecular weight of 352.16 g/mol, XLogP of 3.22, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(4-bromo-2-fluorobenzoyl)amino]methyl]benzoic acid is sourced from PubChem (CID 60894951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).