N-[(2-ethylphenyl)methyl]-2-(trifluoromethylsulfanyl)ethanamine

C12H16F3NS — CID 116615591

IUPACN-[(2-ethylphenyl)methyl]-2-(trifluoromethylsulfanyl)ethanamine
SMILESCCc1ccccc1CNCCSC(F)(F)F
InChIInChI=1S/C12H16F3NS/c1-2-10-5-3-4-6-11(10)9-16-7-8-17-12(13,14)15/h3-6,16H,2,7-9H2,1H3
InChIKeyFCCDXMXPFSQJMF-UHFFFAOYSA-N
MW263.33 g/mol
LogP3.59
Rot. Bonds6

About N-[(2-ethylphenyl)methyl]-2-(trifluoromethylsulfanyl)ethanamine

N-[(2-ethylphenyl)methyl]-2-(trifluoromethylsulfanyl)ethanamine (PubChem CID 116615591) has the molecular formula C12H16F3NS and a molecular weight of 263.33 g/mol. Its IUPAC name is N-[(2-ethylphenyl)methyl]-2-(trifluoromethylsulfanyl)ethanamine.

Molecular Properties

Compound NameN-[(2-ethylphenyl)methyl]-2-(trifluoromethylsulfanyl)ethanamine
PubChem CID116615591
Molecular FormulaC12H16F3NS
Molecular Weight263.33 g/mol
Exact Mass263.10
IUPAC NameN-[(2-ethylphenyl)methyl]-2-(trifluoromethylsulfanyl)ethanamine
SMILESCCc1ccccc1CNCCSC(F)(F)F
InChIInChI=1S/C12H16F3NS/c1-2-10-5-3-4-6-11(10)9-16-7-8-17-12(13,14)15/h3-6,16H,2,7-9H2,1H3
InChIKeyFCCDXMXPFSQJMF-UHFFFAOYSA-N
XLogP3.59
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.33
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[(2-ethylphenyl)methyl]-2-(trifluoromethylsulfanyl)ethanamine 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-[(2-ethylphenyl)methyl]-4,4,4-trifluorobutan-1-amine
CID 113326356
2-fluoro-6-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]phenol
CID 103948161
N-[(2-fluoro-3-nitrophenyl)methyl]-2-(trifluoromethylsulfanyl)ethanamine
CID 106429284
N'-tert-butyl-N-[(2-ethylphenyl)methyl]ethane-1,2-diamine
CID 113405413
N-[(2-bromophenyl)methyl]-2-tert-butylsulfanylethanamine
CID 115614485
N-[(2-ethylphenyl)methyl]-N',N'-dimethylethane-1,2-diamine
CID 62392429
N-[(4-methylthiophen-3-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine
CID 116615669
N-[(4-chloro-2-methylphenyl)methyl]-2-(trifluoromethylsulfanyl)ethanamine
CID 106427292
3-[(2-ethylphenyl)methylamino]-2,2-difluoropropan-1-ol
CID 106173018
N-[(2,5-dimethylthiophen-3-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine
CID 103765794
2-ethylsulfanyl-N-[[2-(trifluoromethyl)phenyl]methyl]ethanamine
CID 104668531
4-[(2-ethylphenyl)methylamino]butan-1-ol
CID 64680949

Frequently Asked Questions

What is the IUPAC name of N-[(2-ethylphenyl)methyl]-2-(trifluoromethylsulfanyl)ethanamine?
The IUPAC name of N-[(2-ethylphenyl)methyl]-2-(trifluoromethylsulfanyl)ethanamine (CID 116615591) is N-[(2-ethylphenyl)methyl]-2-(trifluoromethylsulfanyl)ethanamine.
What is the SMILES notation for N-[(2-ethylphenyl)methyl]-2-(trifluoromethylsulfanyl)ethanamine?
The canonical SMILES for N-[(2-ethylphenyl)methyl]-2-(trifluoromethylsulfanyl)ethanamine is CCc1ccccc1CNCCSC(F)(F)F.
What is the InChIKey of N-[(2-ethylphenyl)methyl]-2-(trifluoromethylsulfanyl)ethanamine?
The InChIKey is FCCDXMXPFSQJMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3NS/c1-2-10-5-3-4-6-11(10)9-16-7-8-17-12(13,14)15/h3-6,16H,2,7-9H2,1H3.
What are the key properties of N-[(2-ethylphenyl)methyl]-2-(trifluoromethylsulfanyl)ethanamine?
N-[(2-ethylphenyl)methyl]-2-(trifluoromethylsulfanyl)ethanamine has a molecular weight of 263.33 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-ethylphenyl)methyl]-2-(trifluoromethylsulfanyl)ethanamine is sourced from PubChem (CID 116615591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).