2-methyl-5-[2-[4-(trifluoromethyl)phenyl]ethylamino]benzoic acid

C17H16F3NO2 — CID 59030000

IUPAC2-methyl-5-[2-[4-(trifluoromethyl)phenyl]ethylamino]benzoic acid
SMILESCc1ccc(NCCc2ccc(C(F)(F)F)cc2)cc1C(=O)O
InChIInChI=1S/C17H16F3NO2/c1-11-2-7-14(10-15(11)16(22)23)21-9-8-12-3-5-13(6-4-12)17(18,19)20/h2-7,10,21H,8-9H2,1H3,(H,22,23)
InChIKeySJLGEHDCTZTRJY-UHFFFAOYSA-N
MW323.31 g/mol
LogP4.37
Rot. Bonds5

About 2-methyl-5-[2-[4-(trifluoromethyl)phenyl]ethylamino]benzoic acid

2-methyl-5-[2-[4-(trifluoromethyl)phenyl]ethylamino]benzoic acid (PubChem CID 59030000) has the molecular formula C17H16F3NO2 and a molecular weight of 323.31 g/mol. Its IUPAC name is 2-methyl-5-[2-[4-(trifluoromethyl)phenyl]ethylamino]benzoic acid.

Molecular Properties

Compound Name2-methyl-5-[2-[4-(trifluoromethyl)phenyl]ethylamino]benzoic acid
PubChem CID59030000
Molecular FormulaC17H16F3NO2
Molecular Weight323.31 g/mol
Exact Mass323.11
IUPAC Name2-methyl-5-[2-[4-(trifluoromethyl)phenyl]ethylamino]benzoic acid
SMILESCc1ccc(NCCc2ccc(C(F)(F)F)cc2)cc1C(=O)O
InChIInChI=1S/C17H16F3NO2/c1-11-2-7-14(10-15(11)16(22)23)21-9-8-12-3-5-13(6-4-12)17(18,19)20/h2-7,10,21H,8-9H2,1H3,(H,22,23)
InChIKeySJLGEHDCTZTRJY-UHFFFAOYSA-N
XLogP4.37
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.31
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 2-methyl-5-[2-[4-(trifluoromethyl)phenyl]ethylamino]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

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[2-[4-(trifluoromethyl)phenyl]ethylamino]benzoic acid?
The IUPAC name of 2-methyl-5-[2-[4-(trifluoromethyl)phenyl]ethylamino]benzoic acid (CID 59030000) is 2-methyl-5-[2-[4-(trifluoromethyl)phenyl]ethylamino]benzoic acid.
What is the SMILES notation for 2-methyl-5-[2-[4-(trifluoromethyl)phenyl]ethylamino]benzoic acid?
The canonical SMILES for 2-methyl-5-[2-[4-(trifluoromethyl)phenyl]ethylamino]benzoic acid is Cc1ccc(NCCc2ccc(C(F)(F)F)cc2)cc1C(=O)O.
What is the InChIKey of 2-methyl-5-[2-[4-(trifluoromethyl)phenyl]ethylamino]benzoic acid?
The InChIKey is SJLGEHDCTZTRJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3NO2/c1-11-2-7-14(10-15(11)16(22)23)21-9-8-12-3-5-13(6-4-12)17(18,19)20/h2-7,10,21H,8-9H2,1H3,(H,22,23).
What are the key properties of 2-methyl-5-[2-[4-(trifluoromethyl)phenyl]ethylamino]benzoic acid?
2-methyl-5-[2-[4-(trifluoromethyl)phenyl]ethylamino]benzoic acid has a molecular weight of 323.31 g/mol, XLogP of 4.37, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[2-[4-(trifluoromethyl)phenyl]ethylamino]benzoic acid is sourced from PubChem (CID 59030000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).