4-(2-thiophen-3-ylethylamino)-2-(trifluoromethyl)benzoic acid

C14H12F3NO2S — CID 62711532

IUPAC4-(2-thiophen-3-ylethylamino)-2-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1ccc(NCCc2ccsc2)cc1C(F)(F)F
InChIInChI=1S/C14H12F3NO2S/c15-14(16,17)12-7-10(1-2-11(12)13(19)20)18-5-3-9-4-6-21-8-9/h1-2,4,6-8,18H,3,5H2,(H,19,20)
InChIKeySMQUUJHTKWJCDI-UHFFFAOYSA-N
MW315.32 g/mol
LogP4.12
Rot. Bonds5

About 4-(2-thiophen-3-ylethylamino)-2-(trifluoromethyl)benzoic acid

4-(2-thiophen-3-ylethylamino)-2-(trifluoromethyl)benzoic acid (PubChem CID 62711532) has the molecular formula C14H12F3NO2S and a molecular weight of 315.32 g/mol. Its IUPAC name is 4-(2-thiophen-3-ylethylamino)-2-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name4-(2-thiophen-3-ylethylamino)-2-(trifluoromethyl)benzoic acid
PubChem CID62711532
Molecular FormulaC14H12F3NO2S
Molecular Weight315.32 g/mol
Exact Mass315.05
IUPAC Name4-(2-thiophen-3-ylethylamino)-2-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1ccc(NCCc2ccsc2)cc1C(F)(F)F
InChIInChI=1S/C14H12F3NO2S/c15-14(16,17)12-7-10(1-2-11(12)13(19)20)18-5-3-9-4-6-21-8-9/h1-2,4,6-8,18H,3,5H2,(H,19,20)
InChIKeySMQUUJHTKWJCDI-UHFFFAOYSA-N
XLogP4.12
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.32
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-(2-thiophen-3-ylethylamino)-2-(trifluoromethyl)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

Related Compounds

2-(2-thiophen-3-ylethylamino)-6-(trifluoromethyl)pyridine-3-carboxylic acid
CID 79876209
4-(2,2,2-trifluoroethylamino)-2-(trifluoromethyl)benzoic acid
CID 62709766
4-[2-(furan-2-yl)ethylamino]-2-(trifluoromethyl)benzoic acid
CID 62709632
4-(2-methylsulfanylethylamino)-2-(trifluoromethyl)benzoic acid
CID 63962749
4-(2-sulfamoylethylamino)-2-(trifluoromethyl)benzoic acid
CID 62711833
4-(pyridin-4-ylmethylamino)-2-(trifluoromethyl)benzoic acid
CID 62710278
4-(3-methylsulfanylpropylamino)-2-(trifluoromethyl)benzoic acid
CID 63963605
2-(2-thiophen-3-ylethylamino)-6-(trifluoromethyl)pyridine-3-carboxamide
CID 79875294
4-(2-bromoprop-2-enylamino)-2-(trifluoromethyl)benzoic acid
CID 113465202
5-bromo-N-(2-thiophen-3-ylethyl)-2-(trifluoromethyl)aniline
CID 107286088
4-(thiolan-3-ylmethylamino)-2-(trifluoromethyl)benzoic acid
CID 107298324
4-[[2-(dimethylamino)-2-methylpropyl]amino]-2-(trifluoromethyl)benzoic acid
CID 62711723

Frequently Asked Questions

What is the IUPAC name of 4-(2-thiophen-3-ylethylamino)-2-(trifluoromethyl)benzoic acid?
The IUPAC name of 4-(2-thiophen-3-ylethylamino)-2-(trifluoromethyl)benzoic acid (CID 62711532) is 4-(2-thiophen-3-ylethylamino)-2-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 4-(2-thiophen-3-ylethylamino)-2-(trifluoromethyl)benzoic acid?
The canonical SMILES for 4-(2-thiophen-3-ylethylamino)-2-(trifluoromethyl)benzoic acid is O=C(O)c1ccc(NCCc2ccsc2)cc1C(F)(F)F.
What is the InChIKey of 4-(2-thiophen-3-ylethylamino)-2-(trifluoromethyl)benzoic acid?
The InChIKey is SMQUUJHTKWJCDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3NO2S/c15-14(16,17)12-7-10(1-2-11(12)13(19)20)18-5-3-9-4-6-21-8-9/h1-2,4,6-8,18H,3,5H2,(H,19,20).
What are the key properties of 4-(2-thiophen-3-ylethylamino)-2-(trifluoromethyl)benzoic acid?
4-(2-thiophen-3-ylethylamino)-2-(trifluoromethyl)benzoic acid has a molecular weight of 315.32 g/mol, XLogP of 4.12, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-thiophen-3-ylethylamino)-2-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 62711532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).