3-[(3,5-difluorophenyl)methylamino]-2-methylbenzoic acid

C15H13F2NO2 — CID 106528386

IUPAC3-[(3,5-difluorophenyl)methylamino]-2-methylbenzoic acid
SMILESCc1c(NCc2cc(F)cc(F)c2)cccc1C(=O)O
InChIInChI=1S/C15H13F2NO2/c1-9-13(15(19)20)3-2-4-14(9)18-8-10-5-11(16)7-12(17)6-10/h2-7,18H,8H2,1H3,(H,19,20)
InChIKeyRFLGFUPUTARSQK-UHFFFAOYSA-N
MW277.27 g/mol
LogP3.58
Rot. Bonds4

About 3-[(3,5-difluorophenyl)methylamino]-2-methylbenzoic acid

3-[(3,5-difluorophenyl)methylamino]-2-methylbenzoic acid (PubChem CID 106528386) has the molecular formula C15H13F2NO2 and a molecular weight of 277.27 g/mol. Its IUPAC name is 3-[(3,5-difluorophenyl)methylamino]-2-methylbenzoic acid.

Molecular Properties

Compound Name3-[(3,5-difluorophenyl)methylamino]-2-methylbenzoic acid
PubChem CID106528386
Molecular FormulaC15H13F2NO2
Molecular Weight277.27 g/mol
Exact Mass277.09
IUPAC Name3-[(3,5-difluorophenyl)methylamino]-2-methylbenzoic acid
SMILESCc1c(NCc2cc(F)cc(F)c2)cccc1C(=O)O
InChIInChI=1S/C15H13F2NO2/c1-9-13(15(19)20)3-2-4-14(9)18-8-10-5-11(16)7-12(17)6-10/h2-7,18H,8H2,1H3,(H,19,20)
InChIKeyRFLGFUPUTARSQK-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

3-[(4-fluorophenyl)methylamino]-2-methylbenzoic acid
CID 17058960
3-[[3-(difluoromethyl)phenyl]methylamino]-2-methylbenzoic acid
CID 115526266
3-[[3-[(4-fluorophenyl)methoxy]phenyl]methylamino]-2-methylbenzoic acid
CID 17059349
3-[(3-methoxyphenyl)methylamino]-2-methylbenzoic acid
CID 17059607
5-[(3,5-difluorophenyl)methylamino]-2,4-difluorobenzoic acid
CID 106528385
3-[[5-(hydroxymethyl)furan-2-yl]methylamino]-2-methylbenzoic acid
CID 64578617
3-[(4-bromothiophen-2-yl)methylamino]-2-methylbenzoic acid
CID 43737378
2-methyl-3-[(1-methylpyrrol-2-yl)methylamino]benzoic acid
CID 17058216
3-[(5-bromo-2-hydroxyphenyl)methylamino]-2-methylbenzoic acid
CID 107737786
2-amino-3-[(4-fluorophenyl)methylamino]benzoic acid
CID 115544478
2-methyl-3-(1H-pyrazol-5-ylmethylamino)benzoic acid
CID 43737364
3-[(5-bromofuran-2-yl)methylamino]-2-methylbenzoic acid
CID 43737265

Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-difluorophenyl)methylamino]-2-methylbenzoic acid?
The IUPAC name of 3-[(3,5-difluorophenyl)methylamino]-2-methylbenzoic acid (CID 106528386) is 3-[(3,5-difluorophenyl)methylamino]-2-methylbenzoic acid.
What is the SMILES notation for 3-[(3,5-difluorophenyl)methylamino]-2-methylbenzoic acid?
The canonical SMILES for 3-[(3,5-difluorophenyl)methylamino]-2-methylbenzoic acid is Cc1c(NCc2cc(F)cc(F)c2)cccc1C(=O)O.
What is the InChIKey of 3-[(3,5-difluorophenyl)methylamino]-2-methylbenzoic acid?
The InChIKey is RFLGFUPUTARSQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F2NO2/c1-9-13(15(19)20)3-2-4-14(9)18-8-10-5-11(16)7-12(17)6-10/h2-7,18H,8H2,1H3,(H,19,20).
What are the key properties of 3-[(3,5-difluorophenyl)methylamino]-2-methylbenzoic acid?
3-[(3,5-difluorophenyl)methylamino]-2-methylbenzoic 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 3-[(3,5-difluorophenyl)methylamino]-2-methylbenzoic acid is sourced from PubChem (CID 106528386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).