4-propan-2-yl-N-[2-(trifluoromethylsulfanyl)ethyl]cyclohexan-1-amine

C12H22F3NS — CID 113242985

IUPAC4-propan-2-yl-N-[2-(trifluoromethylsulfanyl)ethyl]cyclohexan-1-amine
SMILESCC(C)C1CCC(NCCSC(F)(F)F)CC1
InChIInChI=1S/C12H22F3NS/c1-9(2)10-3-5-11(6-4-10)16-7-8-17-12(13,14)15/h9-11,16H,3-8H2,1-2H3
InChIKeyQMGRFJRNXXIYPP-UHFFFAOYSA-N
MW269.38 g/mol
LogP4.04
Rot. Bonds5

About 4-propan-2-yl-N-[2-(trifluoromethylsulfanyl)ethyl]cyclohexan-1-amine

4-propan-2-yl-N-[2-(trifluoromethylsulfanyl)ethyl]cyclohexan-1-amine (PubChem CID 113242985) has the molecular formula C12H22F3NS and a molecular weight of 269.38 g/mol. Its IUPAC name is 4-propan-2-yl-N-[2-(trifluoromethylsulfanyl)ethyl]cyclohexan-1-amine.

Molecular Properties

Compound Name4-propan-2-yl-N-[2-(trifluoromethylsulfanyl)ethyl]cyclohexan-1-amine
PubChem CID113242985
Molecular FormulaC12H22F3NS
Molecular Weight269.38 g/mol
Exact Mass269.14
IUPAC Name4-propan-2-yl-N-[2-(trifluoromethylsulfanyl)ethyl]cyclohexan-1-amine
SMILESCC(C)C1CCC(NCCSC(F)(F)F)CC1
InChIInChI=1S/C12H22F3NS/c1-9(2)10-3-5-11(6-4-10)16-7-8-17-12(13,14)15/h9-11,16H,3-8H2,1-2H3
InChIKeyQMGRFJRNXXIYPP-UHFFFAOYSA-N
XLogP4.04
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.38
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-propan-2-yl-N-[2-(trifluoromethylsulfanyl)ethyl]cyclohexan-1-amine 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 4-propan-2-yl-N-[2-(trifluoromethylsulfanyl)ethyl]cyclohexan-1-amine?
The IUPAC name of 4-propan-2-yl-N-[2-(trifluoromethylsulfanyl)ethyl]cyclohexan-1-amine (CID 113242985) is 4-propan-2-yl-N-[2-(trifluoromethylsulfanyl)ethyl]cyclohexan-1-amine.
What is the SMILES notation for 4-propan-2-yl-N-[2-(trifluoromethylsulfanyl)ethyl]cyclohexan-1-amine?
The canonical SMILES for 4-propan-2-yl-N-[2-(trifluoromethylsulfanyl)ethyl]cyclohexan-1-amine is CC(C)C1CCC(NCCSC(F)(F)F)CC1.
What is the InChIKey of 4-propan-2-yl-N-[2-(trifluoromethylsulfanyl)ethyl]cyclohexan-1-amine?
The InChIKey is QMGRFJRNXXIYPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22F3NS/c1-9(2)10-3-5-11(6-4-10)16-7-8-17-12(13,14)15/h9-11,16H,3-8H2,1-2H3.
What are the key properties of 4-propan-2-yl-N-[2-(trifluoromethylsulfanyl)ethyl]cyclohexan-1-amine?
4-propan-2-yl-N-[2-(trifluoromethylsulfanyl)ethyl]cyclohexan-1-amine has a molecular weight of 269.38 g/mol, XLogP of 4.04, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propan-2-yl-N-[2-(trifluoromethylsulfanyl)ethyl]cyclohexan-1-amine is sourced from PubChem (CID 113242985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).