2,4-difluoro-5-[(3-methylphenyl)methylamino]benzoic acid

C15H13F2NO2 — CID 43737084

IUPAC2,4-difluoro-5-[(3-methylphenyl)methylamino]benzoic acid
SMILESCc1cccc(CNc2cc(C(=O)O)c(F)cc2F)c1
InChIInChI=1S/C15H13F2NO2/c1-9-3-2-4-10(5-9)8-18-14-6-11(15(19)20)12(16)7-13(14)17/h2-7,18H,8H2,1H3,(H,19,20)
InChIKeyMQGCIULAYBUZTH-UHFFFAOYSA-N
MW277.27 g/mol
LogP3.58
Rot. Bonds4

About 2,4-difluoro-5-[(3-methylphenyl)methylamino]benzoic acid

2,4-difluoro-5-[(3-methylphenyl)methylamino]benzoic acid (PubChem CID 43737084) has the molecular formula C15H13F2NO2 and a molecular weight of 277.27 g/mol. Its IUPAC name is 2,4-difluoro-5-[(3-methylphenyl)methylamino]benzoic acid.

Molecular Properties

Compound Name2,4-difluoro-5-[(3-methylphenyl)methylamino]benzoic acid
PubChem CID43737084
Molecular FormulaC15H13F2NO2
Molecular Weight277.27 g/mol
Exact Mass277.09
IUPAC Name2,4-difluoro-5-[(3-methylphenyl)methylamino]benzoic acid
SMILESCc1cccc(CNc2cc(C(=O)O)c(F)cc2F)c1
InChIInChI=1S/C15H13F2NO2/c1-9-3-2-4-10(5-9)8-18-14-6-11(15(19)20)12(16)7-13(14)17/h2-7,18H,8H2,1H3,(H,19,20)
InChIKeyMQGCIULAYBUZTH-UHFFFAOYSA-N
XLogP3.58
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.27
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-fluoro-4-[(3-methylphenyl)methylamino]benzoic acid
CID 113319749
2,4-difluoro-5-[(3-fluoro-4-methylphenyl)methylamino]benzoic acid
CID 63646043
5-[(4-bromo-3-methylphenyl)methylamino]-2,4-difluorobenzoic acid
CID 66473007
2-bromo-3-fluoro-4-[(3-methylphenyl)methylamino]benzoic acid
CID 107539980
5-[(3,5-difluorophenyl)methylamino]-2,4-difluorobenzoic acid
CID 106528385
4-bromo-2-[(3-methylphenyl)methylamino]benzoic acid
CID 114907249
5-[(1-ethylpyrrol-3-yl)methylamino]-2,4-difluorobenzoic acid
CID 66415345
5-(ethylamino)-2,4-difluorobenzoic acid
CID 43737186
methyl 5-[(3-bromophenyl)methylamino]-2,4-difluorobenzoate
CID 43731407
5-[(3,4-dimethylphenyl)methylamino]-2,4-difluorobenzamide
CID 43779137
2,4-difluoro-5-[(2-methoxyphenyl)methylamino]benzoic acid
CID 43737081
6-methyl-2-[(3-methylphenyl)methylamino]pyridine-3-carboxylic acid
CID 25109943

Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-5-[(3-methylphenyl)methylamino]benzoic acid?
The IUPAC name of 2,4-difluoro-5-[(3-methylphenyl)methylamino]benzoic acid (CID 43737084) is 2,4-difluoro-5-[(3-methylphenyl)methylamino]benzoic acid.
What is the SMILES notation for 2,4-difluoro-5-[(3-methylphenyl)methylamino]benzoic acid?
The canonical SMILES for 2,4-difluoro-5-[(3-methylphenyl)methylamino]benzoic acid is Cc1cccc(CNc2cc(C(=O)O)c(F)cc2F)c1.
What is the InChIKey of 2,4-difluoro-5-[(3-methylphenyl)methylamino]benzoic acid?
The InChIKey is MQGCIULAYBUZTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F2NO2/c1-9-3-2-4-10(5-9)8-18-14-6-11(15(19)20)12(16)7-13(14)17/h2-7,18H,8H2,1H3,(H,19,20).
What are the key properties of 2,4-difluoro-5-[(3-methylphenyl)methylamino]benzoic acid?
2,4-difluoro-5-[(3-methylphenyl)methylamino]benzoic acid has a molecular weight of 277.27 g/mol, XLogP of 3.58, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-5-[(3-methylphenyl)methylamino]benzoic acid is sourced from PubChem (CID 43737084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).