2-[(5-bromo-2,4-difluorophenyl)carbamoyl]benzoic acid

C14H8BrF2NO3 — CID 102852549

IUPAC2-[(5-bromo-2,4-difluorophenyl)carbamoyl]benzoic acid
SMILESO=C(O)c1ccccc1C(=O)Nc1cc(Br)c(F)cc1F
InChIInChI=1S/C14H8BrF2NO3/c15-9-5-12(11(17)6-10(9)16)18-13(19)7-3-1-2-4-8(7)14(20)21/h1-6H,(H,18,19)(H,20,21)
InChIKeyHJTAMGVQNHWLLI-UHFFFAOYSA-N
MW356.12 g/mol
LogP3.68
Rot. Bonds3

About 2-[(5-bromo-2,4-difluorophenyl)carbamoyl]benzoic acid

2-[(5-bromo-2,4-difluorophenyl)carbamoyl]benzoic acid (PubChem CID 102852549) has the molecular formula C14H8BrF2NO3 and a molecular weight of 356.12 g/mol. Its IUPAC name is 2-[(5-bromo-2,4-difluorophenyl)carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[(5-bromo-2,4-difluorophenyl)carbamoyl]benzoic acid
PubChem CID102852549
Molecular FormulaC14H8BrF2NO3
Molecular Weight356.12 g/mol
Exact Mass354.97
IUPAC Name2-[(5-bromo-2,4-difluorophenyl)carbamoyl]benzoic acid
SMILESO=C(O)c1ccccc1C(=O)Nc1cc(Br)c(F)cc1F
InChIInChI=1S/C14H8BrF2NO3/c15-9-5-12(11(17)6-10(9)16)18-13(19)7-3-1-2-4-8(7)14(20)21/h1-6H,(H,18,19)(H,20,21)
InChIKeyHJTAMGVQNHWLLI-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

N-(4-bromo-2,5-difluorophenyl)-2-iodobenzamide
CID 103842493
5-[(5-bromo-2,4-difluorophenyl)carbamoyl]thiophene-2-carboxylic acid
CID 102854653
2-bromo-N-(4-bromo-2,5-difluorophenyl)-3-fluorobenzamide
CID 107612432
2-[(4-bromo-2,6-difluorophenyl)carbamoyl]benzoic acid
CID 65470052
2-[(5-bromo-2,4-difluorophenyl)carbamoylamino]thiophene-3-carboxylic acid
CID 102854176
1-N,2-N-bis(2,4-difluorophenyl)benzene-1,2-dicarboxamide
CID 4062467
2-amino-N-(5-bromo-2,4-difluorophenyl)-3-methoxybenzamide
CID 102852353
4-bromo-N-(5-bromo-2,4-difluorophenyl)benzamide
CID 102848004
N-(5-bromo-2,4-difluorophenyl)-2-hydroxy-4-methylbenzamide
CID 102854031
2-bromo-N-(4-bromo-2,5-difluorophenyl)pyridine-3-carboxamide
CID 103842464
4-[(4-bromo-2,5-difluorophenyl)carbamoyl]benzoic acid
CID 107615306
2-(5-bromo-2,4-difluoroanilino)-2-oxoacetic acid
CID 102854660

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-2,4-difluorophenyl)carbamoyl]benzoic acid?
The IUPAC name of 2-[(5-bromo-2,4-difluorophenyl)carbamoyl]benzoic acid (CID 102852549) is 2-[(5-bromo-2,4-difluorophenyl)carbamoyl]benzoic acid.
What is the SMILES notation for 2-[(5-bromo-2,4-difluorophenyl)carbamoyl]benzoic acid?
The canonical SMILES for 2-[(5-bromo-2,4-difluorophenyl)carbamoyl]benzoic acid is O=C(O)c1ccccc1C(=O)Nc1cc(Br)c(F)cc1F.
What is the InChIKey of 2-[(5-bromo-2,4-difluorophenyl)carbamoyl]benzoic acid?
The InChIKey is HJTAMGVQNHWLLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8BrF2NO3/c15-9-5-12(11(17)6-10(9)16)18-13(19)7-3-1-2-4-8(7)14(20)21/h1-6H,(H,18,19)(H,20,21).
What are the key properties of 2-[(5-bromo-2,4-difluorophenyl)carbamoyl]benzoic acid?
2-[(5-bromo-2,4-difluorophenyl)carbamoyl]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 2-[(5-bromo-2,4-difluorophenyl)carbamoyl]benzoic acid is sourced from PubChem (CID 102852549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).