2-hexylsulfinyl-5-(trifluoromethyl)aniline

C13H18F3NOS — CID 81175172

IUPAC2-hexylsulfinyl-5-(trifluoromethyl)aniline
SMILESCCCCCCS(=O)c1ccc(C(F)(F)F)cc1N
InChIInChI=1S/C13H18F3NOS/c1-2-3-4-5-8-19(18)12-7-6-10(9-11(12)17)13(14,15)16/h6-7,9H,2-5,8,17H2,1H3
InChIKeyWOLNUMADFVYHSD-UHFFFAOYSA-N
MW293.35 g/mol
LogP3.98
Rot. Bonds6

About 2-hexylsulfinyl-5-(trifluoromethyl)aniline

2-hexylsulfinyl-5-(trifluoromethyl)aniline (PubChem CID 81175172) has the molecular formula C13H18F3NOS and a molecular weight of 293.35 g/mol. Its IUPAC name is 2-hexylsulfinyl-5-(trifluoromethyl)aniline.

Molecular Properties

Compound Name2-hexylsulfinyl-5-(trifluoromethyl)aniline
PubChem CID81175172
Molecular FormulaC13H18F3NOS
Molecular Weight293.35 g/mol
Exact Mass293.11
IUPAC Name2-hexylsulfinyl-5-(trifluoromethyl)aniline
SMILESCCCCCCS(=O)c1ccc(C(F)(F)F)cc1N
InChIInChI=1S/C13H18F3NOS/c1-2-3-4-5-8-19(18)12-7-6-10(9-11(12)17)13(14,15)16/h6-7,9H,2-5,8,17H2,1H3
InChIKeyWOLNUMADFVYHSD-UHFFFAOYSA-N
XLogP3.98
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.35
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-hexylsulfinyl-5-(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

6-[2-amino-4-(trifluoromethyl)phenyl]sulfinylhexan-1-ol
CID 107707391
2-(2-ethylsulfonylethylsulfinyl)-5-(trifluoromethyl)aniline
CID 81175916
5-(trifluoromethyl)-2-(3,3,3-trifluoropropylsulfinyl)aniline
CID 81176043
2-(2-ethoxyethylsulfinyl)-5-(trifluoromethyl)aniline
CID 81174929
5-bromo-2-hexylsulfinylaniline
CID 81185932
5-chloro-2-heptylsulfinylaniline
CID 81175948
2-(2,2,2-trifluoroethylsulfinyl)-5-(trifluoromethyl)aniline
CID 81176557
4-fluoro-2-nonylsulfinylaniline
CID 81182991
2-[2-amino-4-(trifluoromethyl)phenyl]sulfinyl-N-methylacetamide
CID 81175290
4-methyl-2-octylsulfinylaniline
CID 81184058
2-[2-(oxolan-2-yl)ethylsulfinyl]-5-(trifluoromethyl)aniline
CID 81176304
4-methyl-3-nonylsulfinylaniline
CID 81191018

Frequently Asked Questions

What is the IUPAC name of 2-hexylsulfinyl-5-(trifluoromethyl)aniline?
The IUPAC name of 2-hexylsulfinyl-5-(trifluoromethyl)aniline (CID 81175172) is 2-hexylsulfinyl-5-(trifluoromethyl)aniline.
What is the SMILES notation for 2-hexylsulfinyl-5-(trifluoromethyl)aniline?
The canonical SMILES for 2-hexylsulfinyl-5-(trifluoromethyl)aniline is CCCCCCS(=O)c1ccc(C(F)(F)F)cc1N.
What is the InChIKey of 2-hexylsulfinyl-5-(trifluoromethyl)aniline?
The InChIKey is WOLNUMADFVYHSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3NOS/c1-2-3-4-5-8-19(18)12-7-6-10(9-11(12)17)13(14,15)16/h6-7,9H,2-5,8,17H2,1H3.
What are the key properties of 2-hexylsulfinyl-5-(trifluoromethyl)aniline?
2-hexylsulfinyl-5-(trifluoromethyl)aniline has a molecular weight of 293.35 g/mol, XLogP of 3.98, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexylsulfinyl-5-(trifluoromethyl)aniline is sourced from PubChem (CID 81175172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).