3-(4-methylphenyl)sulfanyl-5-(trifluoromethyl)aniline

C14H12F3NS — CID 134159182

IUPAC3-(4-methylphenyl)sulfanyl-5-(trifluoromethyl)aniline
SMILESCc1ccc(Sc2cc(N)cc(C(F)(F)F)c2)cc1
InChIInChI=1S/C14H12F3NS/c1-9-2-4-12(5-3-9)19-13-7-10(14(15,16)17)6-11(18)8-13/h2-8H,18H2,1H3
InChIKeyBWQUGMCMMGSPTR-UHFFFAOYSA-N
MW283.32 g/mol
LogP4.75
Rot. Bonds2

About 3-(4-methylphenyl)sulfanyl-5-(trifluoromethyl)aniline

3-(4-methylphenyl)sulfanyl-5-(trifluoromethyl)aniline (PubChem CID 134159182) has the molecular formula C14H12F3NS and a molecular weight of 283.32 g/mol. Its IUPAC name is 3-(4-methylphenyl)sulfanyl-5-(trifluoromethyl)aniline.

Molecular Properties

Compound Name3-(4-methylphenyl)sulfanyl-5-(trifluoromethyl)aniline
PubChem CID134159182
Molecular FormulaC14H12F3NS
Molecular Weight283.32 g/mol
Exact Mass283.06
IUPAC Name3-(4-methylphenyl)sulfanyl-5-(trifluoromethyl)aniline
SMILESCc1ccc(Sc2cc(N)cc(C(F)(F)F)c2)cc1
InChIInChI=1S/C14H12F3NS/c1-9-2-4-12(5-3-9)19-13-7-10(14(15,16)17)6-11(18)8-13/h2-8H,18H2,1H3
InChIKeyBWQUGMCMMGSPTR-UHFFFAOYSA-N
XLogP4.75
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.32
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-(4-methylphenyl)sulfanyl-5-(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 3-(4-methylphenyl)sulfanyl-5-(trifluoromethyl)aniline?
The IUPAC name of 3-(4-methylphenyl)sulfanyl-5-(trifluoromethyl)aniline (CID 134159182) is 3-(4-methylphenyl)sulfanyl-5-(trifluoromethyl)aniline.
What is the SMILES notation for 3-(4-methylphenyl)sulfanyl-5-(trifluoromethyl)aniline?
The canonical SMILES for 3-(4-methylphenyl)sulfanyl-5-(trifluoromethyl)aniline is Cc1ccc(Sc2cc(N)cc(C(F)(F)F)c2)cc1.
What is the InChIKey of 3-(4-methylphenyl)sulfanyl-5-(trifluoromethyl)aniline?
The InChIKey is BWQUGMCMMGSPTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3NS/c1-9-2-4-12(5-3-9)19-13-7-10(14(15,16)17)6-11(18)8-13/h2-8H,18H2,1H3.
What are the key properties of 3-(4-methylphenyl)sulfanyl-5-(trifluoromethyl)aniline?
3-(4-methylphenyl)sulfanyl-5-(trifluoromethyl)aniline has a molecular weight of 283.32 g/mol, XLogP of 4.75, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)sulfanyl-5-(trifluoromethyl)aniline is sourced from PubChem (CID 134159182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).