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

C14H8BrF2NO3 — CID 107615306

IUPAC4-[(4-bromo-2,5-difluorophenyl)carbamoyl]benzoic acid
SMILESO=C(O)c1ccc(C(=O)Nc2cc(F)c(Br)cc2F)cc1
InChIInChI=1S/C14H8BrF2NO3/c15-9-5-11(17)12(6-10(9)16)18-13(19)7-1-3-8(4-2-7)14(20)21/h1-6H,(H,18,19)(H,20,21)
InChIKeyKUUCGGJRIQKMDP-UHFFFAOYSA-N
MW356.12 g/mol
LogP3.68
Rot. Bonds3

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

4-[(4-bromo-2,5-difluorophenyl)carbamoyl]benzoic acid (PubChem CID 107615306) has the molecular formula C14H8BrF2NO3 and a molecular weight of 356.12 g/mol. Its IUPAC name is 4-[(4-bromo-2,5-difluorophenyl)carbamoyl]benzoic acid.

Molecular Properties

Compound Name4-[(4-bromo-2,5-difluorophenyl)carbamoyl]benzoic acid
PubChem CID107615306
Molecular FormulaC14H8BrF2NO3
Molecular Weight356.12 g/mol
Exact Mass354.97
IUPAC Name4-[(4-bromo-2,5-difluorophenyl)carbamoyl]benzoic acid
SMILESO=C(O)c1ccc(C(=O)Nc2cc(F)c(Br)cc2F)cc1
InChIInChI=1S/C14H8BrF2NO3/c15-9-5-11(17)12(6-10(9)16)18-13(19)7-1-3-8(4-2-7)14(20)21/h1-6H,(H,18,19)(H,20,21)
InChIKeyKUUCGGJRIQKMDP-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)-4-fluorobenzamide
CID 103842544
4-bromo-N-(5-bromo-2,4-difluorophenyl)benzamide
CID 102848004
4-amino-N-(4-bromo-2,5-difluorophenyl)-3-fluorobenzamide
CID 107608717
3-bromo-4-fluoro-N-(2,4,5-trifluorophenyl)benzamide
CID 103707329
N-(4-bromo-2,5-difluorophenyl)-4-hydroxy-3-methylbenzamide
CID 107676398
N-(4-bromo-2,5-difluorophenyl)-6-oxo-1H-pyridine-3-carboxamide
CID 103842478
4-bromo-3-[[4-[(2-bromo-5-carboxyphenyl)carbamoyl]benzoyl]amino]benzoic acid
CID 102504163
3-[(2,4,5-trifluorophenyl)carbamoyl]benzoic acid
CID 62811130
1-N,4-N-bis(2,4-difluorophenyl)benzene-1,4-dicarboxamide
CID 3596826
4-bromo-N-(5-bromo-4-fluoro-2-methylphenyl)benzamide
CID 107592498
2-[(5-bromo-2,4-difluorophenyl)carbamoyl]benzoic acid
CID 102852549
N-(4-bromo-2,5-difluorophenyl)-2-iodobenzamide
CID 103842493

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromo-2,5-difluorophenyl)carbamoyl]benzoic acid?
The IUPAC name of 4-[(4-bromo-2,5-difluorophenyl)carbamoyl]benzoic acid (CID 107615306) is 4-[(4-bromo-2,5-difluorophenyl)carbamoyl]benzoic acid.
What is the SMILES notation for 4-[(4-bromo-2,5-difluorophenyl)carbamoyl]benzoic acid?
The canonical SMILES for 4-[(4-bromo-2,5-difluorophenyl)carbamoyl]benzoic acid is O=C(O)c1ccc(C(=O)Nc2cc(F)c(Br)cc2F)cc1.
What is the InChIKey of 4-[(4-bromo-2,5-difluorophenyl)carbamoyl]benzoic acid?
The InChIKey is KUUCGGJRIQKMDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8BrF2NO3/c15-9-5-11(17)12(6-10(9)16)18-13(19)7-1-3-8(4-2-7)14(20)21/h1-6H,(H,18,19)(H,20,21).
What are the key properties of 4-[(4-bromo-2,5-difluorophenyl)carbamoyl]benzoic acid?
4-[(4-bromo-2,5-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 4-[(4-bromo-2,5-difluorophenyl)carbamoyl]benzoic acid is sourced from PubChem (CID 107615306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).