4-methyl-2-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]aniline

C15H14F3NOS — CID 79128627

IUPAC4-methyl-2-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]aniline
SMILESCc1ccc(N)c(SCc2ccc(OC(F)(F)F)cc2)c1
InChIInChI=1S/C15H14F3NOS/c1-10-2-7-13(19)14(8-10)21-9-11-3-5-12(6-4-11)20-15(16,17)18/h2-8H,9,19H2,1H3
InChIKeyUNPKKVQBOOHMKI-UHFFFAOYSA-N
MW313.34 g/mol
LogP4.77
Rot. Bonds4

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

4-methyl-2-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]aniline (PubChem CID 79128627) has the molecular formula C15H14F3NOS and a molecular weight of 313.34 g/mol. Its IUPAC name is 4-methyl-2-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]aniline.

Molecular Properties

Compound Name4-methyl-2-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]aniline
PubChem CID79128627
Molecular FormulaC15H14F3NOS
Molecular Weight313.34 g/mol
Exact Mass313.07
IUPAC Name4-methyl-2-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]aniline
SMILESCc1ccc(N)c(SCc2ccc(OC(F)(F)F)cc2)c1
InChIInChI=1S/C15H14F3NOS/c1-10-2-7-13(19)14(8-10)21-9-11-3-5-12(6-4-11)20-15(16,17)18/h2-8H,9,19H2,1H3
InChIKeyUNPKKVQBOOHMKI-UHFFFAOYSA-N
XLogP4.77
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.34
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-methyl-2-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-fluoro-4-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]aniline
CID 79129345
2-[(3,5-dimethylphenyl)methylsulfanyl]-4-methylaniline
CID 79142554
4-fluoro-2-[(4-methoxyphenyl)methylsulfanyl]aniline
CID 79148342
2-[(4-fluorophenyl)methylsulfanyl]-4-methoxyaniline
CID 79519098
2-[(4-fluorophenyl)methylsulfanyl]-5-methylaniline
CID 43302719
2-[(4-tert-butylphenyl)methylsulfanyl]-4-fluoroaniline
CID 79147819
4-fluoro-2-[2-(4-methylphenoxy)ethylsulfanyl]aniline
CID 79144279
methanamine;1-methyl-4-(trifluoromethoxy)benzene
CID 142968815
4-methoxy-2-[(4-propan-2-ylphenyl)methylsulfanyl]aniline
CID 79519175
2-(2-fluoro-4-methylphenyl)-4-(trifluoromethoxy)aniline
CID 172676517
methane;1-methyl-4-(trifluoromethoxy)benzene
CID 160675977
2-[(2,3-difluorophenyl)methylsulfanyl]-4-methylaniline
CID 79142132

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]aniline?
The IUPAC name of 4-methyl-2-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]aniline (CID 79128627) is 4-methyl-2-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]aniline.
What is the SMILES notation for 4-methyl-2-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]aniline?
The canonical SMILES for 4-methyl-2-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]aniline is Cc1ccc(N)c(SCc2ccc(OC(F)(F)F)cc2)c1.
What is the InChIKey of 4-methyl-2-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]aniline?
The InChIKey is UNPKKVQBOOHMKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3NOS/c1-10-2-7-13(19)14(8-10)21-9-11-3-5-12(6-4-11)20-15(16,17)18/h2-8H,9,19H2,1H3.
What are the key properties of 4-methyl-2-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]aniline?
4-methyl-2-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]aniline has a molecular weight of 313.34 g/mol, XLogP of 4.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]aniline is sourced from PubChem (CID 79128627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).