2-(4-ethylsulfanylphenyl)-4-(trifluoromethyl)aniline

C15H14F3NS — CID 69434622

IUPAC2-(4-ethylsulfanylphenyl)-4-(trifluoromethyl)aniline
SMILESCCSc1ccc(-c2cc(C(F)(F)F)ccc2N)cc1
InChIInChI=1S/C15H14F3NS/c1-2-20-12-6-3-10(4-7-12)13-9-11(15(16,17)18)5-8-14(13)19/h3-9H,2,19H2,1H3
InChIKeyRMXBUGVRHIGZAX-UHFFFAOYSA-N
MW297.35 g/mol
LogP5.07
Rot. Bonds3

About 2-(4-ethylsulfanylphenyl)-4-(trifluoromethyl)aniline

2-(4-ethylsulfanylphenyl)-4-(trifluoromethyl)aniline (PubChem CID 69434622) has the molecular formula C15H14F3NS and a molecular weight of 297.35 g/mol. Its IUPAC name is 2-(4-ethylsulfanylphenyl)-4-(trifluoromethyl)aniline.

Molecular Properties

Compound Name2-(4-ethylsulfanylphenyl)-4-(trifluoromethyl)aniline
PubChem CID69434622
Molecular FormulaC15H14F3NS
Molecular Weight297.35 g/mol
Exact Mass297.08
IUPAC Name2-(4-ethylsulfanylphenyl)-4-(trifluoromethyl)aniline
SMILESCCSc1ccc(-c2cc(C(F)(F)F)ccc2N)cc1
InChIInChI=1S/C15H14F3NS/c1-2-20-12-6-3-10(4-7-12)13-9-11(15(16,17)18)5-8-14(13)19/h3-9H,2,19H2,1H3
InChIKeyRMXBUGVRHIGZAX-UHFFFAOYSA-N
XLogP5.07
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500297.35
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(4-ethylsulfanylphenyl)-4-(trifluoromethyl)aniline 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-(4-ethylsulfanylphenyl)-4-(trifluoromethyl)aniline?
The IUPAC name of 2-(4-ethylsulfanylphenyl)-4-(trifluoromethyl)aniline (CID 69434622) is 2-(4-ethylsulfanylphenyl)-4-(trifluoromethyl)aniline.
What is the SMILES notation for 2-(4-ethylsulfanylphenyl)-4-(trifluoromethyl)aniline?
The canonical SMILES for 2-(4-ethylsulfanylphenyl)-4-(trifluoromethyl)aniline is CCSc1ccc(-c2cc(C(F)(F)F)ccc2N)cc1.
What is the InChIKey of 2-(4-ethylsulfanylphenyl)-4-(trifluoromethyl)aniline?
The InChIKey is RMXBUGVRHIGZAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3NS/c1-2-20-12-6-3-10(4-7-12)13-9-11(15(16,17)18)5-8-14(13)19/h3-9H,2,19H2,1H3.
What are the key properties of 2-(4-ethylsulfanylphenyl)-4-(trifluoromethyl)aniline?
2-(4-ethylsulfanylphenyl)-4-(trifluoromethyl)aniline has a molecular weight of 297.35 g/mol, XLogP of 5.07, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethylsulfanylphenyl)-4-(trifluoromethyl)aniline is sourced from PubChem (CID 69434622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).