2-[(4-bromo-2,5-difluoroanilino)methyl]benzoic acid

C14H10BrF2NO2 — CID 107613444

IUPAC2-[(4-bromo-2,5-difluoroanilino)methyl]benzoic acid
SMILESO=C(O)c1ccccc1CNc1cc(F)c(Br)cc1F
InChIInChI=1S/C14H10BrF2NO2/c15-10-5-12(17)13(6-11(10)16)18-7-8-3-1-2-4-9(8)14(19)20/h1-6,18H,7H2,(H,19,20)
InChIKeyOXEPQOLCTDALDQ-UHFFFAOYSA-N
MW342.14 g/mol
LogP4.04
Rot. Bonds4

About 2-[(4-bromo-2,5-difluoroanilino)methyl]benzoic acid

2-[(4-bromo-2,5-difluoroanilino)methyl]benzoic acid (PubChem CID 107613444) has the molecular formula C14H10BrF2NO2 and a molecular weight of 342.14 g/mol. Its IUPAC name is 2-[(4-bromo-2,5-difluoroanilino)methyl]benzoic acid.

Molecular Properties

Compound Name2-[(4-bromo-2,5-difluoroanilino)methyl]benzoic acid
PubChem CID107613444
Molecular FormulaC14H10BrF2NO2
Molecular Weight342.14 g/mol
Exact Mass340.99
IUPAC Name2-[(4-bromo-2,5-difluoroanilino)methyl]benzoic acid
SMILESO=C(O)c1ccccc1CNc1cc(F)c(Br)cc1F
InChIInChI=1S/C14H10BrF2NO2/c15-10-5-12(17)13(6-11(10)16)18-7-8-3-1-2-4-9(8)14(19)20/h1-6,18H,7H2,(H,19,20)
InChIKeyOXEPQOLCTDALDQ-UHFFFAOYSA-N
XLogP4.04
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.14
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[(4-bromo-2,5-difluoroanilino)methyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(4-bromo-5-fluoro-2-methylanilino)methyl]benzoic acid
CID 103267517
2-[(2,4,5-trifluoroanilino)methyl]benzamide
CID 62815579
2-[(5-bromo-2,4-difluoroanilino)methyl]-N'-hydroxybenzenecarboximidamide
CID 102854013
2-[(2-bromophenyl)methylamino]benzoic acid
CID 43139537
N-(4-bromo-2,5-difluorophenyl)-2-(2-fluorophenyl)acetamide
CID 103842634
2-[(5-bromo-2-chloroanilino)methyl]benzoic acid
CID 103249817
4-bromo-N-[(2-cyclopropylphenyl)methyl]-2,5-difluoroaniline
CID 107609725
2-[(4-fluoro-2-iodoanilino)methyl]benzoic acid
CID 103256318
5-[(4-bromo-2,5-difluoroanilino)methyl]furan-2-carboxylic acid
CID 107609997
4-bromo-N-[[2-(difluoromethoxy)phenyl]methyl]-2,5-difluoroaniline
CID 107609590
2-(4-bromo-2,5-difluoroanilino)-N-phenylacetamide
CID 103843092
3-[(5-bromo-2,4-difluoroanilino)methyl]furan-2-carboxylic acid
CID 103268896

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-2,5-difluoroanilino)methyl]benzoic acid?
The IUPAC name of 2-[(4-bromo-2,5-difluoroanilino)methyl]benzoic acid (CID 107613444) is 2-[(4-bromo-2,5-difluoroanilino)methyl]benzoic acid.
What is the SMILES notation for 2-[(4-bromo-2,5-difluoroanilino)methyl]benzoic acid?
The canonical SMILES for 2-[(4-bromo-2,5-difluoroanilino)methyl]benzoic acid is O=C(O)c1ccccc1CNc1cc(F)c(Br)cc1F.
What is the InChIKey of 2-[(4-bromo-2,5-difluoroanilino)methyl]benzoic acid?
The InChIKey is OXEPQOLCTDALDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrF2NO2/c15-10-5-12(17)13(6-11(10)16)18-7-8-3-1-2-4-9(8)14(19)20/h1-6,18H,7H2,(H,19,20).
What are the key properties of 2-[(4-bromo-2,5-difluoroanilino)methyl]benzoic acid?
2-[(4-bromo-2,5-difluoroanilino)methyl]benzoic acid has a molecular weight of 342.14 g/mol, XLogP of 4.04, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-2,5-difluoroanilino)methyl]benzoic acid is sourced from PubChem (CID 107613444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).