N-[(4-ethylphenyl)methyl]-2-(trifluoromethylsulfanyl)aniline

C16H16F3NS — CID 43676654

IUPACN-[(4-ethylphenyl)methyl]-2-(trifluoromethylsulfanyl)aniline
SMILESCCc1ccc(CNc2ccccc2SC(F)(F)F)cc1
InChIInChI=1S/C16H16F3NS/c1-2-12-7-9-13(10-8-12)11-20-14-5-3-4-6-15(14)21-16(17,18)19/h3-10,20H,2,11H2,1H3
InChIKeyMALGPGPCDKJBGV-UHFFFAOYSA-N
MW311.37 g/mol
LogP5.47
Rot. Bonds5

About N-[(4-ethylphenyl)methyl]-2-(trifluoromethylsulfanyl)aniline

N-[(4-ethylphenyl)methyl]-2-(trifluoromethylsulfanyl)aniline (PubChem CID 43676654) has the molecular formula C16H16F3NS and a molecular weight of 311.37 g/mol. Its IUPAC name is N-[(4-ethylphenyl)methyl]-2-(trifluoromethylsulfanyl)aniline.

Molecular Properties

Compound NameN-[(4-ethylphenyl)methyl]-2-(trifluoromethylsulfanyl)aniline
PubChem CID43676654
Molecular FormulaC16H16F3NS
Molecular Weight311.37 g/mol
Exact Mass311.10
IUPAC NameN-[(4-ethylphenyl)methyl]-2-(trifluoromethylsulfanyl)aniline
SMILESCCc1ccc(CNc2ccccc2SC(F)(F)F)cc1
InChIInChI=1S/C16H16F3NS/c1-2-12-7-9-13(10-8-12)11-20-14-5-3-4-6-15(14)21-16(17,18)19/h3-10,20H,2,11H2,1H3
InChIKeyMALGPGPCDKJBGV-UHFFFAOYSA-N
XLogP5.47
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.37
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze N-[(4-ethylphenyl)methyl]-2-(trifluoromethylsulfanyl)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

N-[(3,5-difluorophenyl)methyl]-2-(trifluoromethylsulfanyl)aniline
CID 106528325
N-[(3-chlorophenyl)methyl]-2-(trifluoromethylsulfanyl)aniline
CID 43676714
2-methylsulfanyl-N-[[4-(trifluoromethyl)phenyl]methyl]aniline
CID 14098781
N-(thiophen-2-ylmethyl)-2-(trifluoromethylsulfanyl)aniline
CID 43676671
N-[(3-nitrophenyl)methyl]-2-(trifluoromethylsulfanyl)aniline
CID 78885472
2-bromo-6-[[2-(trifluoromethylsulfanyl)anilino]methyl]phenol
CID 61390902
3-chloro-2-[[2-(trifluoromethylsulfanyl)anilino]methyl]phenol
CID 114317962
[4-[[2-(2,2,2-trifluoroethylsulfanyl)anilino]methyl]phenyl]methanol
CID 110006470
3-bromo-2-methyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]aniline
CID 107630050
1-ethylsulfonyl-2-(trifluoromethylsulfanyl)benzene
CID 174902418
[2-ethyl-3-(trifluoromethylsulfanyl)phenyl]hydrazine
CID 166641640
1,2-bis(trifluoromethylsulfanyl)benzene
CID 90684724

Frequently Asked Questions

What is the IUPAC name of N-[(4-ethylphenyl)methyl]-2-(trifluoromethylsulfanyl)aniline?
The IUPAC name of N-[(4-ethylphenyl)methyl]-2-(trifluoromethylsulfanyl)aniline (CID 43676654) is N-[(4-ethylphenyl)methyl]-2-(trifluoromethylsulfanyl)aniline.
What is the SMILES notation for N-[(4-ethylphenyl)methyl]-2-(trifluoromethylsulfanyl)aniline?
The canonical SMILES for N-[(4-ethylphenyl)methyl]-2-(trifluoromethylsulfanyl)aniline is CCc1ccc(CNc2ccccc2SC(F)(F)F)cc1.
What is the InChIKey of N-[(4-ethylphenyl)methyl]-2-(trifluoromethylsulfanyl)aniline?
The InChIKey is MALGPGPCDKJBGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3NS/c1-2-12-7-9-13(10-8-12)11-20-14-5-3-4-6-15(14)21-16(17,18)19/h3-10,20H,2,11H2,1H3.
What are the key properties of N-[(4-ethylphenyl)methyl]-2-(trifluoromethylsulfanyl)aniline?
N-[(4-ethylphenyl)methyl]-2-(trifluoromethylsulfanyl)aniline has a molecular weight of 311.37 g/mol, XLogP of 5.47, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethylphenyl)methyl]-2-(trifluoromethylsulfanyl)aniline is sourced from PubChem (CID 43676654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).