2-[(2-methylphenyl)methylamino]-5-(trifluoromethyl)benzoic acid

C16H14F3NO2 — CID 22268879

IUPAC2-[(2-methylphenyl)methylamino]-5-(trifluoromethyl)benzoic acid
SMILESCc1ccccc1CNc1ccc(C(F)(F)F)cc1C(=O)O
InChIInChI=1S/C16H14F3NO2/c1-10-4-2-3-5-11(10)9-20-14-7-6-12(16(17,18)19)8-13(14)15(21)22/h2-8,20H,9H2,1H3,(H,21,22)
InChIKeyUBMSDSDIJTUFLJ-UHFFFAOYSA-N
MW309.29 g/mol
LogP4.32
Rot. Bonds4

About 2-[(2-methylphenyl)methylamino]-5-(trifluoromethyl)benzoic acid

2-[(2-methylphenyl)methylamino]-5-(trifluoromethyl)benzoic acid (PubChem CID 22268879) has the molecular formula C16H14F3NO2 and a molecular weight of 309.29 g/mol. Its IUPAC name is 2-[(2-methylphenyl)methylamino]-5-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name2-[(2-methylphenyl)methylamino]-5-(trifluoromethyl)benzoic acid
PubChem CID22268879
Molecular FormulaC16H14F3NO2
Molecular Weight309.29 g/mol
Exact Mass309.10
IUPAC Name2-[(2-methylphenyl)methylamino]-5-(trifluoromethyl)benzoic acid
SMILESCc1ccccc1CNc1ccc(C(F)(F)F)cc1C(=O)O
InChIInChI=1S/C16H14F3NO2/c1-10-4-2-3-5-11(10)9-20-14-7-6-12(16(17,18)19)8-13(14)15(21)22/h2-8,20H,9H2,1H3,(H,21,22)
InChIKeyUBMSDSDIJTUFLJ-UHFFFAOYSA-N
XLogP4.32
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.29
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylphenyl)methylamino]-5-(trifluoromethyl)benzoic acid?
The IUPAC name of 2-[(2-methylphenyl)methylamino]-5-(trifluoromethyl)benzoic acid (CID 22268879) is 2-[(2-methylphenyl)methylamino]-5-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 2-[(2-methylphenyl)methylamino]-5-(trifluoromethyl)benzoic acid?
The canonical SMILES for 2-[(2-methylphenyl)methylamino]-5-(trifluoromethyl)benzoic acid is Cc1ccccc1CNc1ccc(C(F)(F)F)cc1C(=O)O.
What is the InChIKey of 2-[(2-methylphenyl)methylamino]-5-(trifluoromethyl)benzoic acid?
The InChIKey is UBMSDSDIJTUFLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3NO2/c1-10-4-2-3-5-11(10)9-20-14-7-6-12(16(17,18)19)8-13(14)15(21)22/h2-8,20H,9H2,1H3,(H,21,22).
What are the key properties of 2-[(2-methylphenyl)methylamino]-5-(trifluoromethyl)benzoic acid?
2-[(2-methylphenyl)methylamino]-5-(trifluoromethyl)benzoic acid has a molecular weight of 309.29 g/mol, XLogP of 4.32, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylphenyl)methylamino]-5-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 22268879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).