4-(2-methylsulfanylethylamino)-2-(trifluoromethyl)benzoic acid

C11H12F3NO2S — CID 63962749

IUPAC4-(2-methylsulfanylethylamino)-2-(trifluoromethyl)benzoic acid
SMILESCSCCNc1ccc(C(=O)O)c(C(F)(F)F)c1
InChIInChI=1S/C11H12F3NO2S/c1-18-5-4-15-7-2-3-8(10(16)17)9(6-7)11(12,13)14/h2-3,6,15H,4-5H2,1H3,(H,16,17)
InChIKeyIXIQJMPZBKOCBI-UHFFFAOYSA-N
MW279.28 g/mol
LogP3.18
Rot. Bonds5

About 4-(2-methylsulfanylethylamino)-2-(trifluoromethyl)benzoic acid

4-(2-methylsulfanylethylamino)-2-(trifluoromethyl)benzoic acid (PubChem CID 63962749) has the molecular formula C11H12F3NO2S and a molecular weight of 279.28 g/mol. Its IUPAC name is 4-(2-methylsulfanylethylamino)-2-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name4-(2-methylsulfanylethylamino)-2-(trifluoromethyl)benzoic acid
PubChem CID63962749
Molecular FormulaC11H12F3NO2S
Molecular Weight279.28 g/mol
Exact Mass279.05
IUPAC Name4-(2-methylsulfanylethylamino)-2-(trifluoromethyl)benzoic acid
SMILESCSCCNc1ccc(C(=O)O)c(C(F)(F)F)c1
InChIInChI=1S/C11H12F3NO2S/c1-18-5-4-15-7-2-3-8(10(16)17)9(6-7)11(12,13)14/h2-3,6,15H,4-5H2,1H3,(H,16,17)
InChIKeyIXIQJMPZBKOCBI-UHFFFAOYSA-N
XLogP3.18
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.28
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(3-methylsulfanylpropylamino)-2-(trifluoromethyl)benzoic acid
CID 63963605
4-(2,2,2-trifluoroethylamino)-2-(trifluoromethyl)benzoic acid
CID 62709766
4-[[2-(dimethylamino)-2-methylpropyl]amino]-2-(trifluoromethyl)benzoic acid
CID 62711723
4-(2-sulfamoylethylamino)-2-(trifluoromethyl)benzoic acid
CID 62711833
4-(2-butoxyethylamino)-2-(trifluoromethyl)benzoic acid
CID 62709477
4-(2-bromoprop-2-enylamino)-2-(trifluoromethyl)benzoic acid
CID 113465202
2-chloro-4-(3-methylsulfanylpropylamino)benzoic acid
CID 63963389
4-(pyridin-4-ylmethylamino)-2-(trifluoromethyl)benzoic acid
CID 62710278
4-(cyclohexylmethylamino)-2-(trifluoromethyl)benzoic acid
CID 62709782
4-(2-thiophen-3-ylethylamino)-2-(trifluoromethyl)benzoic acid
CID 62711532
4-[2-(furan-2-yl)ethylamino]-2-(trifluoromethyl)benzoic acid
CID 62709632
4-bromo-N-(2-methylsulfanylethyl)-2-(trifluoromethyl)benzamide
CID 113352612

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylsulfanylethylamino)-2-(trifluoromethyl)benzoic acid?
The IUPAC name of 4-(2-methylsulfanylethylamino)-2-(trifluoromethyl)benzoic acid (CID 63962749) is 4-(2-methylsulfanylethylamino)-2-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 4-(2-methylsulfanylethylamino)-2-(trifluoromethyl)benzoic acid?
The canonical SMILES for 4-(2-methylsulfanylethylamino)-2-(trifluoromethyl)benzoic acid is CSCCNc1ccc(C(=O)O)c(C(F)(F)F)c1.
What is the InChIKey of 4-(2-methylsulfanylethylamino)-2-(trifluoromethyl)benzoic acid?
The InChIKey is IXIQJMPZBKOCBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3NO2S/c1-18-5-4-15-7-2-3-8(10(16)17)9(6-7)11(12,13)14/h2-3,6,15H,4-5H2,1H3,(H,16,17).
What are the key properties of 4-(2-methylsulfanylethylamino)-2-(trifluoromethyl)benzoic acid?
4-(2-methylsulfanylethylamino)-2-(trifluoromethyl)benzoic acid has a molecular weight of 279.28 g/mol, XLogP of 3.18, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylsulfanylethylamino)-2-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 63962749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).