N-[[4-propyl-2-[2-(trifluoromethylsulfanyl)ethyl]cyclohexyl]methyl]propan-2-amine

C16H30F3NS — CID 116628201

IUPACN-[[4-propyl-2-[2-(trifluoromethylsulfanyl)ethyl]cyclohexyl]methyl]propan-2-amine
SMILESCCCC1CCC(CNC(C)C)C(CCSC(F)(F)F)C1
InChIInChI=1S/C16H30F3NS/c1-4-5-13-6-7-15(11-20-12(2)3)14(10-13)8-9-21-16(17,18)19/h12-15,20H,4-11H2,1-3H3
InChIKeyVLDFJXQYSXCDJW-UHFFFAOYSA-N
MW325.48 g/mol
LogP5.46
Rot. Bonds8

About N-[[4-propyl-2-[2-(trifluoromethylsulfanyl)ethyl]cyclohexyl]methyl]propan-2-amine

N-[[4-propyl-2-[2-(trifluoromethylsulfanyl)ethyl]cyclohexyl]methyl]propan-2-amine (PubChem CID 116628201) has the molecular formula C16H30F3NS and a molecular weight of 325.48 g/mol. Its IUPAC name is N-[[4-propyl-2-[2-(trifluoromethylsulfanyl)ethyl]cyclohexyl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[4-propyl-2-[2-(trifluoromethylsulfanyl)ethyl]cyclohexyl]methyl]propan-2-amine
PubChem CID116628201
Molecular FormulaC16H30F3NS
Molecular Weight325.48 g/mol
Exact Mass325.21
IUPAC NameN-[[4-propyl-2-[2-(trifluoromethylsulfanyl)ethyl]cyclohexyl]methyl]propan-2-amine
SMILESCCCC1CCC(CNC(C)C)C(CCSC(F)(F)F)C1
InChIInChI=1S/C16H30F3NS/c1-4-5-13-6-7-15(11-20-12(2)3)14(10-13)8-9-21-16(17,18)19/h12-15,20H,4-11H2,1-3H3
InChIKeyVLDFJXQYSXCDJW-UHFFFAOYSA-N
XLogP5.46
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.48
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze N-[[4-propyl-2-[2-(trifluoromethylsulfanyl)ethyl]cyclohexyl]methyl]propan-2-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 N-[[4-propyl-2-[2-(trifluoromethylsulfanyl)ethyl]cyclohexyl]methyl]propan-2-amine?
The IUPAC name of N-[[4-propyl-2-[2-(trifluoromethylsulfanyl)ethyl]cyclohexyl]methyl]propan-2-amine (CID 116628201) is N-[[4-propyl-2-[2-(trifluoromethylsulfanyl)ethyl]cyclohexyl]methyl]propan-2-amine.
What is the SMILES notation for N-[[4-propyl-2-[2-(trifluoromethylsulfanyl)ethyl]cyclohexyl]methyl]propan-2-amine?
The canonical SMILES for N-[[4-propyl-2-[2-(trifluoromethylsulfanyl)ethyl]cyclohexyl]methyl]propan-2-amine is CCCC1CCC(CNC(C)C)C(CCSC(F)(F)F)C1.
What is the InChIKey of N-[[4-propyl-2-[2-(trifluoromethylsulfanyl)ethyl]cyclohexyl]methyl]propan-2-amine?
The InChIKey is VLDFJXQYSXCDJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30F3NS/c1-4-5-13-6-7-15(11-20-12(2)3)14(10-13)8-9-21-16(17,18)19/h12-15,20H,4-11H2,1-3H3.
What are the key properties of N-[[4-propyl-2-[2-(trifluoromethylsulfanyl)ethyl]cyclohexyl]methyl]propan-2-amine?
N-[[4-propyl-2-[2-(trifluoromethylsulfanyl)ethyl]cyclohexyl]methyl]propan-2-amine has a molecular weight of 325.48 g/mol, XLogP of 5.46, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-propyl-2-[2-(trifluoromethylsulfanyl)ethyl]cyclohexyl]methyl]propan-2-amine is sourced from PubChem (CID 116628201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).