5-[(4-bromo-3-methylphenyl)methylamino]-2,4-difluorobenzoic acid

C15H12BrF2NO2 — CID 66473007

IUPAC5-[(4-bromo-3-methylphenyl)methylamino]-2,4-difluorobenzoic acid
SMILESCc1cc(CNc2cc(C(=O)O)c(F)cc2F)ccc1Br
InChIInChI=1S/C15H12BrF2NO2/c1-8-4-9(2-3-11(8)16)7-19-14-5-10(15(20)21)12(17)6-13(14)18/h2-6,19H,7H2,1H3,(H,20,21)
InChIKeyHFNQHOXTDMNKRP-UHFFFAOYSA-N
MW356.17 g/mol
LogP4.35
Rot. Bonds4

About 5-[(4-bromo-3-methylphenyl)methylamino]-2,4-difluorobenzoic acid

5-[(4-bromo-3-methylphenyl)methylamino]-2,4-difluorobenzoic acid (PubChem CID 66473007) has the molecular formula C15H12BrF2NO2 and a molecular weight of 356.17 g/mol. Its IUPAC name is 5-[(4-bromo-3-methylphenyl)methylamino]-2,4-difluorobenzoic acid.

Molecular Properties

Compound Name5-[(4-bromo-3-methylphenyl)methylamino]-2,4-difluorobenzoic acid
PubChem CID66473007
Molecular FormulaC15H12BrF2NO2
Molecular Weight356.17 g/mol
Exact Mass355.00
IUPAC Name5-[(4-bromo-3-methylphenyl)methylamino]-2,4-difluorobenzoic acid
SMILESCc1cc(CNc2cc(C(=O)O)c(F)cc2F)ccc1Br
InChIInChI=1S/C15H12BrF2NO2/c1-8-4-9(2-3-11(8)16)7-19-14-5-10(15(20)21)12(17)6-13(14)18/h2-6,19H,7H2,1H3,(H,20,21)
InChIKeyHFNQHOXTDMNKRP-UHFFFAOYSA-N
XLogP4.35
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.17
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2,4-difluoro-5-[(3-fluoro-4-methylphenyl)methylamino]benzoic acid
CID 63646043
5-[(3-bromo-4-methylphenyl)methylamino]-2,4-difluorobenzamide
CID 105401144
2,4-difluoro-5-[(3-methylphenyl)methylamino]benzoic acid
CID 43737084
5-[(3,4-dimethylphenyl)methylamino]-2,4-difluorobenzamide
CID 43779137
5-[(3,5-difluorophenyl)methylamino]-2,4-difluorobenzoic acid
CID 106528385
4-[(4-bromo-3-methylphenyl)methylamino]-3-methylbenzoic acid
CID 66472608
5-[(4-bromo-3-methylphenyl)methylamino]-2-fluorobenzamide
CID 66474208
N-[(4-bromo-3-methylphenyl)methyl]-2,3-difluoroaniline
CID 66472419
4-[(2,6-dibromo-4-methylanilino)methyl]-2-fluorobenzoic acid
CID 106699671
4-[(4-bromo-3-fluorophenyl)methylamino]-3-methylbenzoic acid
CID 81436392
5-[(1-ethylpyrrol-3-yl)methylamino]-2,4-difluorobenzoic acid
CID 66415345
5-[(4,5-dibromothiophen-2-yl)methylamino]-2,4-difluorobenzoic acid
CID 102833620

Frequently Asked Questions

What is the IUPAC name of 5-[(4-bromo-3-methylphenyl)methylamino]-2,4-difluorobenzoic acid?
The IUPAC name of 5-[(4-bromo-3-methylphenyl)methylamino]-2,4-difluorobenzoic acid (CID 66473007) is 5-[(4-bromo-3-methylphenyl)methylamino]-2,4-difluorobenzoic acid.
What is the SMILES notation for 5-[(4-bromo-3-methylphenyl)methylamino]-2,4-difluorobenzoic acid?
The canonical SMILES for 5-[(4-bromo-3-methylphenyl)methylamino]-2,4-difluorobenzoic acid is Cc1cc(CNc2cc(C(=O)O)c(F)cc2F)ccc1Br.
What is the InChIKey of 5-[(4-bromo-3-methylphenyl)methylamino]-2,4-difluorobenzoic acid?
The InChIKey is HFNQHOXTDMNKRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrF2NO2/c1-8-4-9(2-3-11(8)16)7-19-14-5-10(15(20)21)12(17)6-13(14)18/h2-6,19H,7H2,1H3,(H,20,21).
What are the key properties of 5-[(4-bromo-3-methylphenyl)methylamino]-2,4-difluorobenzoic acid?
5-[(4-bromo-3-methylphenyl)methylamino]-2,4-difluorobenzoic acid has a molecular weight of 356.17 g/mol, XLogP of 4.35, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-bromo-3-methylphenyl)methylamino]-2,4-difluorobenzoic acid is sourced from PubChem (CID 66473007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).