3-(2-methylpropyl)-N-[2-(trifluoromethylsulfanyl)ethyl]cyclohexan-1-amine

C13H24F3NS — CID 106427123

IUPAC3-(2-methylpropyl)-N-[2-(trifluoromethylsulfanyl)ethyl]cyclohexan-1-amine
SMILESCC(C)CC1CCCC(NCCSC(F)(F)F)C1
InChIInChI=1S/C13H24F3NS/c1-10(2)8-11-4-3-5-12(9-11)17-6-7-18-13(14,15)16/h10-12,17H,3-9H2,1-2H3
InChIKeyCYZXOYXIDMCVLF-UHFFFAOYSA-N
MW283.40 g/mol
LogP4.43
Rot. Bonds6

About 3-(2-methylpropyl)-N-[2-(trifluoromethylsulfanyl)ethyl]cyclohexan-1-amine

3-(2-methylpropyl)-N-[2-(trifluoromethylsulfanyl)ethyl]cyclohexan-1-amine (PubChem CID 106427123) has the molecular formula C13H24F3NS and a molecular weight of 283.40 g/mol. Its IUPAC name is 3-(2-methylpropyl)-N-[2-(trifluoromethylsulfanyl)ethyl]cyclohexan-1-amine.

Molecular Properties

Compound Name3-(2-methylpropyl)-N-[2-(trifluoromethylsulfanyl)ethyl]cyclohexan-1-amine
PubChem CID106427123
Molecular FormulaC13H24F3NS
Molecular Weight283.40 g/mol
Exact Mass283.16
IUPAC Name3-(2-methylpropyl)-N-[2-(trifluoromethylsulfanyl)ethyl]cyclohexan-1-amine
SMILESCC(C)CC1CCCC(NCCSC(F)(F)F)C1
InChIInChI=1S/C13H24F3NS/c1-10(2)8-11-4-3-5-12(9-11)17-6-7-18-13(14,15)16/h10-12,17H,3-9H2,1-2H3
InChIKeyCYZXOYXIDMCVLF-UHFFFAOYSA-N
XLogP4.43
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.40
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methylpropyl)-N-[2-(trifluoromethylsulfanyl)ethyl]cyclohexan-1-amine?
The IUPAC name of 3-(2-methylpropyl)-N-[2-(trifluoromethylsulfanyl)ethyl]cyclohexan-1-amine (CID 106427123) is 3-(2-methylpropyl)-N-[2-(trifluoromethylsulfanyl)ethyl]cyclohexan-1-amine.
What is the SMILES notation for 3-(2-methylpropyl)-N-[2-(trifluoromethylsulfanyl)ethyl]cyclohexan-1-amine?
The canonical SMILES for 3-(2-methylpropyl)-N-[2-(trifluoromethylsulfanyl)ethyl]cyclohexan-1-amine is CC(C)CC1CCCC(NCCSC(F)(F)F)C1.
What is the InChIKey of 3-(2-methylpropyl)-N-[2-(trifluoromethylsulfanyl)ethyl]cyclohexan-1-amine?
The InChIKey is CYZXOYXIDMCVLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24F3NS/c1-10(2)8-11-4-3-5-12(9-11)17-6-7-18-13(14,15)16/h10-12,17H,3-9H2,1-2H3.
What are the key properties of 3-(2-methylpropyl)-N-[2-(trifluoromethylsulfanyl)ethyl]cyclohexan-1-amine?
3-(2-methylpropyl)-N-[2-(trifluoromethylsulfanyl)ethyl]cyclohexan-1-amine has a molecular weight of 283.40 g/mol, XLogP of 4.43, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylpropyl)-N-[2-(trifluoromethylsulfanyl)ethyl]cyclohexan-1-amine is sourced from PubChem (CID 106427123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).