5-chloro-2-methyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]aniline

C15H13ClF3NS — CID 29267048

IUPAC5-chloro-2-methyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]aniline
SMILESCc1ccc(Cl)cc1NCc1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C15H13ClF3NS/c1-10-2-5-12(16)8-14(10)20-9-11-3-6-13(7-4-11)21-15(17,18)19/h2-8,20H,9H2,1H3
InChIKeyHAALXGQBDDYGSR-UHFFFAOYSA-N
MW331.79 g/mol
LogP5.87
Rot. Bonds4

About 5-chloro-2-methyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]aniline

5-chloro-2-methyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]aniline (PubChem CID 29267048) has the molecular formula C15H13ClF3NS and a molecular weight of 331.79 g/mol. Its IUPAC name is 5-chloro-2-methyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]aniline.

Molecular Properties

Compound Name5-chloro-2-methyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]aniline
PubChem CID29267048
Molecular FormulaC15H13ClF3NS
Molecular Weight331.79 g/mol
Exact Mass331.04
IUPAC Name5-chloro-2-methyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]aniline
SMILESCc1ccc(Cl)cc1NCc1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C15H13ClF3NS/c1-10-2-5-12(16)8-14(10)20-9-11-3-6-13(7-4-11)21-15(17,18)19/h2-8,20H,9H2,1H3
InChIKeyHAALXGQBDDYGSR-UHFFFAOYSA-N
XLogP5.87
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.79
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 5-chloro-2-methyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]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

5-chloro-2-fluoro-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]aniline
CID 43438384
5-chloro-2-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]aniline
CID 29052780
N-[(3-bromo-4-chlorophenyl)methyl]-5-chloro-2-methylaniline
CID 83235718
1-(4-methylphenyl)-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]methanamine
CID 29273379
3-bromo-2-methyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]aniline
CID 107630050
4-[(5-chloro-2-methylanilino)methyl]-2,6-dimethylphenol
CID 28932187
5-chloro-2-methyl-N-[(3-methylphenyl)methyl]aniline
CID 28553559
4-chloro-2-fluoro-N-[(3-fluoro-4-methylphenyl)methyl]aniline
CID 63645041
4-chloro-2-fluoro-N-[(4-methylphenyl)methyl]aniline
CID 43229744
5-chloro-N-[(3,5-dimethoxyphenyl)methyl]-2-methylaniline
CID 29040909
4-chloro-2-fluoro-N-[(4-fluoro-3-methylphenyl)methyl]aniline
CID 62120578
2,5-dichloro-N-[(3,4-dimethylphenyl)methyl]aniline
CID 43757200

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-methyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]aniline?
The IUPAC name of 5-chloro-2-methyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]aniline (CID 29267048) is 5-chloro-2-methyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]aniline.
What is the SMILES notation for 5-chloro-2-methyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]aniline?
The canonical SMILES for 5-chloro-2-methyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]aniline is Cc1ccc(Cl)cc1NCc1ccc(SC(F)(F)F)cc1.
What is the InChIKey of 5-chloro-2-methyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]aniline?
The InChIKey is HAALXGQBDDYGSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClF3NS/c1-10-2-5-12(16)8-14(10)20-9-11-3-6-13(7-4-11)21-15(17,18)19/h2-8,20H,9H2,1H3.
What are the key properties of 5-chloro-2-methyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]aniline?
5-chloro-2-methyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]aniline has a molecular weight of 331.79 g/mol, XLogP of 5.87, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-methyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]aniline is sourced from PubChem (CID 29267048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).