2-chloro-N-(2-propan-2-ylsulfanylethyl)-4-(trifluoromethyl)aniline

C12H15ClF3NS — CID 114268596

IUPAC2-chloro-N-(2-propan-2-ylsulfanylethyl)-4-(trifluoromethyl)aniline
SMILESCC(C)SCCNc1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C12H15ClF3NS/c1-8(2)18-6-5-17-11-4-3-9(7-10(11)13)12(14,15)16/h3-4,7-8,17H,5-6H2,1-2H3
InChIKeySLDUZIGCQKRUMF-UHFFFAOYSA-N
MW297.77 g/mol
LogP4.91
Rot. Bonds5

About 2-chloro-N-(2-propan-2-ylsulfanylethyl)-4-(trifluoromethyl)aniline

2-chloro-N-(2-propan-2-ylsulfanylethyl)-4-(trifluoromethyl)aniline (PubChem CID 114268596) has the molecular formula C12H15ClF3NS and a molecular weight of 297.77 g/mol. Its IUPAC name is 2-chloro-N-(2-propan-2-ylsulfanylethyl)-4-(trifluoromethyl)aniline.

Molecular Properties

Compound Name2-chloro-N-(2-propan-2-ylsulfanylethyl)-4-(trifluoromethyl)aniline
PubChem CID114268596
Molecular FormulaC12H15ClF3NS
Molecular Weight297.77 g/mol
Exact Mass297.06
IUPAC Name2-chloro-N-(2-propan-2-ylsulfanylethyl)-4-(trifluoromethyl)aniline
SMILESCC(C)SCCNc1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C12H15ClF3NS/c1-8(2)18-6-5-17-11-4-3-9(7-10(11)13)12(14,15)16/h3-4,7-8,17H,5-6H2,1-2H3
InChIKeySLDUZIGCQKRUMF-UHFFFAOYSA-N
XLogP4.91
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.77
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-chloro-N-(2-propan-2-ylsulfanylethyl)-4-(trifluoromethyl)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'-tert-butyl-N-[2-chloro-4-(trifluoromethyl)phenyl]ethane-1,2-diamine
CID 107445058
2-chloro-N-[2-(2-methylpropoxy)ethyl]-4-(trifluoromethyl)aniline
CID 106452025
2-chloro-N-(2-methylbutyl)-4-(trifluoromethyl)aniline
CID 43714527
2-chloro-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]-4-(trifluoromethyl)aniline
CID 112589100
3-[[2-chloro-4-(trifluoromethyl)anilino]methyl]pentan-3-ol
CID 114493143
2-chloro-N-(2-piperidin-4-ylethyl)-4-(trifluoromethyl)aniline
CID 115054215
2-chloro-N-(2-phenoxyethyl)-4-(trifluoromethyl)aniline
CID 63668109
2-fluoro-N-(2-methylsulfanylethyl)-4-(trifluoromethyl)aniline
CID 103850214
3-[2-chloro-4-(trifluoromethyl)anilino]-2,2-dimethylpropanoic acid
CID 79623354
N-[(3-bromo-4-methylphenyl)methyl]-2-chloro-4-(trifluoromethyl)aniline
CID 105401243
N-[2-chloro-4-(trifluoromethyl)phenyl]hydroxylamine
CID 54381375
2-chloro-N-[(2-ethylphenyl)methyl]-4-(trifluoromethyl)aniline
CID 63442300

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(2-propan-2-ylsulfanylethyl)-4-(trifluoromethyl)aniline?
The IUPAC name of 2-chloro-N-(2-propan-2-ylsulfanylethyl)-4-(trifluoromethyl)aniline (CID 114268596) is 2-chloro-N-(2-propan-2-ylsulfanylethyl)-4-(trifluoromethyl)aniline.
What is the SMILES notation for 2-chloro-N-(2-propan-2-ylsulfanylethyl)-4-(trifluoromethyl)aniline?
The canonical SMILES for 2-chloro-N-(2-propan-2-ylsulfanylethyl)-4-(trifluoromethyl)aniline is CC(C)SCCNc1ccc(C(F)(F)F)cc1Cl.
What is the InChIKey of 2-chloro-N-(2-propan-2-ylsulfanylethyl)-4-(trifluoromethyl)aniline?
The InChIKey is SLDUZIGCQKRUMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClF3NS/c1-8(2)18-6-5-17-11-4-3-9(7-10(11)13)12(14,15)16/h3-4,7-8,17H,5-6H2,1-2H3.
What are the key properties of 2-chloro-N-(2-propan-2-ylsulfanylethyl)-4-(trifluoromethyl)aniline?
2-chloro-N-(2-propan-2-ylsulfanylethyl)-4-(trifluoromethyl)aniline has a molecular weight of 297.77 g/mol, XLogP of 4.91, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(2-propan-2-ylsulfanylethyl)-4-(trifluoromethyl)aniline is sourced from PubChem (CID 114268596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).