4-methyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]aniline

C15H14F3NS — CID 79142990

IUPAC4-methyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]aniline
SMILESCc1ccc(N)c(SCc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C15H14F3NS/c1-10-5-6-13(19)14(7-10)20-9-11-3-2-4-12(8-11)15(16,17)18/h2-8H,9,19H2,1H3
InChIKeyJXTWMHBLSCOLHQ-UHFFFAOYSA-N
MW297.35 g/mol
LogP4.89
Rot. Bonds3

About 4-methyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]aniline

4-methyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]aniline (PubChem CID 79142990) has the molecular formula C15H14F3NS and a molecular weight of 297.35 g/mol. Its IUPAC name is 4-methyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]aniline.

Molecular Properties

Compound Name4-methyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]aniline
PubChem CID79142990
Molecular FormulaC15H14F3NS
Molecular Weight297.35 g/mol
Exact Mass297.08
IUPAC Name4-methyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]aniline
SMILESCc1ccc(N)c(SCc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C15H14F3NS/c1-10-5-6-13(19)14(7-10)20-9-11-3-2-4-12(8-11)15(16,17)18/h2-8H,9,19H2,1H3
InChIKeyJXTWMHBLSCOLHQ-UHFFFAOYSA-N
XLogP4.89
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(3,5-dimethylphenyl)methylsulfanyl]-4-methylaniline
CID 79142554
2-[(2,3-difluorophenyl)methylsulfanyl]-4-methylaniline
CID 79142132
4-chloro-5-fluoro-2-[(3-methylphenyl)methylsulfanyl]aniline
CID 114089214
1-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]benzene
CID 122368794
4-methyl-2-(quinolin-6-ylmethylsulfanyl)aniline
CID 79142489
2-(3-methylphenyl)-3-[3-(trifluoromethyl)phenyl]propan-1-amine
CID 79422492
2-[(4-tert-butylphenyl)methylsulfanyl]-4-fluoroaniline
CID 79147819
3-tert-butyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-4-amine
CID 35975987
1-(2-fluoro-4-methylphenyl)-2-[3-(trifluoromethyl)phenyl]ethanone
CID 114966373
2-(2,2-difluoroethylsulfanyl)-4-methylaniline
CID 79142218
2-[(5-chloro-2-fluorophenyl)methylsulfanyl]-4-methylaniline
CID 103046816
1-(4-methylphenyl)-3-[3-(trifluoromethyl)phenyl]propan-2-ol
CID 62607876

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]aniline?
The IUPAC name of 4-methyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]aniline (CID 79142990) is 4-methyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]aniline.
What is the SMILES notation for 4-methyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]aniline?
The canonical SMILES for 4-methyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]aniline is Cc1ccc(N)c(SCc2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of 4-methyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]aniline?
The InChIKey is JXTWMHBLSCOLHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3NS/c1-10-5-6-13(19)14(7-10)20-9-11-3-2-4-12(8-11)15(16,17)18/h2-8H,9,19H2,1H3.
What are the key properties of 4-methyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]aniline?
4-methyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]aniline has a molecular weight of 297.35 g/mol, XLogP of 4.89, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]aniline is sourced from PubChem (CID 79142990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).