3-[(3-bromobenzoyl)amino]-4-fluorobenzoic acid

C14H9BrFNO3 — CID 60748935

IUPAC3-[(3-bromobenzoyl)amino]-4-fluorobenzoic acid
SMILESO=C(O)c1ccc(F)c(NC(=O)c2cccc(Br)c2)c1
InChIInChI=1S/C14H9BrFNO3/c15-10-3-1-2-8(6-10)13(18)17-12-7-9(14(19)20)4-5-11(12)16/h1-7H,(H,17,18)(H,19,20)
InChIKeyPEFSREWNGKZNTP-UHFFFAOYSA-N
MW338.13 g/mol
LogP3.54
Rot. Bonds3

About 3-[(3-bromobenzoyl)amino]-4-fluorobenzoic acid

3-[(3-bromobenzoyl)amino]-4-fluorobenzoic acid (PubChem CID 60748935) has the molecular formula C14H9BrFNO3 and a molecular weight of 338.13 g/mol. Its IUPAC name is 3-[(3-bromobenzoyl)amino]-4-fluorobenzoic acid.

Molecular Properties

Compound Name3-[(3-bromobenzoyl)amino]-4-fluorobenzoic acid
PubChem CID60748935
Molecular FormulaC14H9BrFNO3
Molecular Weight338.13 g/mol
Exact Mass336.97
IUPAC Name3-[(3-bromobenzoyl)amino]-4-fluorobenzoic acid
SMILESO=C(O)c1ccc(F)c(NC(=O)c2cccc(Br)c2)c1
InChIInChI=1S/C14H9BrFNO3/c15-10-3-1-2-8(6-10)13(18)17-12-7-9(14(19)20)4-5-11(12)16/h1-7H,(H,17,18)(H,19,20)
InChIKeyPEFSREWNGKZNTP-UHFFFAOYSA-N
XLogP3.54
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.13
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-bromo-N-(2,4,5-trifluorophenyl)benzamide
CID 62816801
3-[(3-bromo-4-methylbenzoyl)amino]-4-fluorobenzoic acid
CID 81457052
3-[(2-fluoro-5-methylphenyl)carbamoyl]benzoic acid
CID 43452946
4-fluoro-3-[(4-fluoro-3-methylbenzoyl)amino]benzoic acid
CID 63209943
3-[(2,4,5-trifluorophenyl)carbamoyl]benzoic acid
CID 62811130
4-bromo-N-(5-bromo-2-fluorophenyl)benzamide
CID 43555883
3-bromo-N-(2,5-dichlorophenyl)benzamide
CID 765435
N-(5-bromo-2-fluorophenyl)-3,4-dihydroxybenzamide
CID 103955653
3-bromo-N-(2,3,4,5,6-pentafluorophenyl)benzamide
CID 4048917
4-fluoro-3-[(6-fluoropyridine-2-carbonyl)amino]benzoic acid
CID 115496348
3-[(2-chloro-3-fluorobenzoyl)amino]-4-fluorobenzoic acid
CID 81453310
3-[(5-bromofuran-2-carbonyl)amino]-4-fluorobenzoic acid
CID 60748683

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromobenzoyl)amino]-4-fluorobenzoic acid?
The IUPAC name of 3-[(3-bromobenzoyl)amino]-4-fluorobenzoic acid (CID 60748935) is 3-[(3-bromobenzoyl)amino]-4-fluorobenzoic acid.
What is the SMILES notation for 3-[(3-bromobenzoyl)amino]-4-fluorobenzoic acid?
The canonical SMILES for 3-[(3-bromobenzoyl)amino]-4-fluorobenzoic acid is O=C(O)c1ccc(F)c(NC(=O)c2cccc(Br)c2)c1.
What is the InChIKey of 3-[(3-bromobenzoyl)amino]-4-fluorobenzoic acid?
The InChIKey is PEFSREWNGKZNTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrFNO3/c15-10-3-1-2-8(6-10)13(18)17-12-7-9(14(19)20)4-5-11(12)16/h1-7H,(H,17,18)(H,19,20).
What are the key properties of 3-[(3-bromobenzoyl)amino]-4-fluorobenzoic acid?
3-[(3-bromobenzoyl)amino]-4-fluorobenzoic acid has a molecular weight of 338.13 g/mol, XLogP of 3.54, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromobenzoyl)amino]-4-fluorobenzoic acid is sourced from PubChem (CID 60748935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).