5-fluoro-2-(3,3,5-trimethylcyclohexyl)sulfanylaniline

C15H22FNS — CID 126493530

IUPAC5-fluoro-2-(3,3,5-trimethylcyclohexyl)sulfanylaniline
SMILESCC1CC(Sc2ccc(F)cc2N)CC(C)(C)C1
InChIInChI=1S/C15H22FNS/c1-10-6-12(9-15(2,3)8-10)18-14-5-4-11(16)7-13(14)17/h4-5,7,10,12H,6,8-9,17H2,1-3H3
InChIKeyFFXLGKIZTNMOQM-UHFFFAOYSA-N
MW267.41 g/mol
LogP4.71
Rot. Bonds2

About 5-fluoro-2-(3,3,5-trimethylcyclohexyl)sulfanylaniline

5-fluoro-2-(3,3,5-trimethylcyclohexyl)sulfanylaniline (PubChem CID 126493530) has the molecular formula C15H22FNS and a molecular weight of 267.41 g/mol. Its IUPAC name is 5-fluoro-2-(3,3,5-trimethylcyclohexyl)sulfanylaniline.

Molecular Properties

Compound Name5-fluoro-2-(3,3,5-trimethylcyclohexyl)sulfanylaniline
PubChem CID126493530
Molecular FormulaC15H22FNS
Molecular Weight267.41 g/mol
Exact Mass267.15
IUPAC Name5-fluoro-2-(3,3,5-trimethylcyclohexyl)sulfanylaniline
SMILESCC1CC(Sc2ccc(F)cc2N)CC(C)(C)C1
InChIInChI=1S/C15H22FNS/c1-10-6-12(9-15(2,3)8-10)18-14-5-4-11(16)7-13(14)17/h4-5,7,10,12H,6,8-9,17H2,1-3H3
InChIKeyFFXLGKIZTNMOQM-UHFFFAOYSA-N
XLogP4.71
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.41
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-fluoro-2-(3,3,5-trimethylcyclohexyl)sulfanylaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-(3,3,5-trimethylcyclohexyl)sulfanylaniline?
The IUPAC name of 5-fluoro-2-(3,3,5-trimethylcyclohexyl)sulfanylaniline (CID 126493530) is 5-fluoro-2-(3,3,5-trimethylcyclohexyl)sulfanylaniline.
What is the SMILES notation for 5-fluoro-2-(3,3,5-trimethylcyclohexyl)sulfanylaniline?
The canonical SMILES for 5-fluoro-2-(3,3,5-trimethylcyclohexyl)sulfanylaniline is CC1CC(Sc2ccc(F)cc2N)CC(C)(C)C1.
What is the InChIKey of 5-fluoro-2-(3,3,5-trimethylcyclohexyl)sulfanylaniline?
The InChIKey is FFXLGKIZTNMOQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22FNS/c1-10-6-12(9-15(2,3)8-10)18-14-5-4-11(16)7-13(14)17/h4-5,7,10,12H,6,8-9,17H2,1-3H3.
What are the key properties of 5-fluoro-2-(3,3,5-trimethylcyclohexyl)sulfanylaniline?
5-fluoro-2-(3,3,5-trimethylcyclohexyl)sulfanylaniline has a molecular weight of 267.41 g/mol, XLogP of 4.71, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-(3,3,5-trimethylcyclohexyl)sulfanylaniline is sourced from PubChem (CID 126493530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).