2-methylsulfanyl-N-[[4-(trifluoromethyl)phenyl]methyl]aniline

C15H14F3NS — CID 14098781

IUPAC2-methylsulfanyl-N-[[4-(trifluoromethyl)phenyl]methyl]aniline
SMILESCSc1ccccc1NCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H14F3NS/c1-20-14-5-3-2-4-13(14)19-10-11-6-8-12(9-7-11)15(16,17)18/h2-9,19H,10H2,1H3
InChIKeyUNAFKHXIVJXNJQ-UHFFFAOYSA-N
MW297.35 g/mol
LogP5.04
Rot. Bonds4

About 2-methylsulfanyl-N-[[4-(trifluoromethyl)phenyl]methyl]aniline

2-methylsulfanyl-N-[[4-(trifluoromethyl)phenyl]methyl]aniline (PubChem CID 14098781) has the molecular formula C15H14F3NS and a molecular weight of 297.35 g/mol. Its IUPAC name is 2-methylsulfanyl-N-[[4-(trifluoromethyl)phenyl]methyl]aniline.

Molecular Properties

Compound Name2-methylsulfanyl-N-[[4-(trifluoromethyl)phenyl]methyl]aniline
PubChem CID14098781
Molecular FormulaC15H14F3NS
Molecular Weight297.35 g/mol
Exact Mass297.08
IUPAC Name2-methylsulfanyl-N-[[4-(trifluoromethyl)phenyl]methyl]aniline
SMILESCSc1ccccc1NCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H14F3NS/c1-20-14-5-3-2-4-13(14)19-10-11-6-8-12(9-7-11)15(16,17)18/h2-9,19H,10H2,1H3
InChIKeyUNAFKHXIVJXNJQ-UHFFFAOYSA-N
XLogP5.04
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500297.35
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-bromo-N-[[4-(trifluoromethyl)phenyl]methyl]aniline
CID 29031697
N-[(4-ethylphenyl)methyl]-2-(trifluoromethylsulfanyl)aniline
CID 43676654
2,4,5-trifluoro-N-[[4-(trifluoromethyl)phenyl]methyl]aniline
CID 62815004
N,N-dimethyl-2-[[4-(trifluoromethyl)phenyl]methylamino]benzamide
CID 78882971
4-fluoro-2-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]aniline
CID 29299136
N-[(4-methylsulfanylphenyl)methyl]-1-[4-(trifluoromethyl)phenyl]methanamine
CID 60699641
2,5-difluoro-N-[[4-(trifluoromethyl)phenyl]methyl]aniline
CID 29274559
N-benzyl-2-fluoro-4-(trifluoromethyl)aniline
CID 103636039
2-ethoxy-N-[[4-(trifluoromethyl)phenyl]methyl]pyridin-3-amine
CID 43706278
N-[2-methyl-3-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]benzamide
CID 78895527
2-(1-methylimidazol-4-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]aniline
CID 163393543
N-[(1-methylpyrrol-3-yl)methyl]-2-methylsulfanylaniline
CID 66400207

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-N-[[4-(trifluoromethyl)phenyl]methyl]aniline?
The IUPAC name of 2-methylsulfanyl-N-[[4-(trifluoromethyl)phenyl]methyl]aniline (CID 14098781) is 2-methylsulfanyl-N-[[4-(trifluoromethyl)phenyl]methyl]aniline.
What is the SMILES notation for 2-methylsulfanyl-N-[[4-(trifluoromethyl)phenyl]methyl]aniline?
The canonical SMILES for 2-methylsulfanyl-N-[[4-(trifluoromethyl)phenyl]methyl]aniline is CSc1ccccc1NCc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-methylsulfanyl-N-[[4-(trifluoromethyl)phenyl]methyl]aniline?
The InChIKey is UNAFKHXIVJXNJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3NS/c1-20-14-5-3-2-4-13(14)19-10-11-6-8-12(9-7-11)15(16,17)18/h2-9,19H,10H2,1H3.
What are the key properties of 2-methylsulfanyl-N-[[4-(trifluoromethyl)phenyl]methyl]aniline?
2-methylsulfanyl-N-[[4-(trifluoromethyl)phenyl]methyl]aniline has a molecular weight of 297.35 g/mol, XLogP of 5.04, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-N-[[4-(trifluoromethyl)phenyl]methyl]aniline is sourced from PubChem (CID 14098781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).