2,4,4-trimethyl-N-[2-(trifluoromethylsulfanyl)ethyl]cyclohexan-1-amine

C12H22F3NS — CID 106427242

IUPAC2,4,4-trimethyl-N-[2-(trifluoromethylsulfanyl)ethyl]cyclohexan-1-amine
SMILESCC1CC(C)(C)CCC1NCCSC(F)(F)F
InChIInChI=1S/C12H22F3NS/c1-9-8-11(2,3)5-4-10(9)16-6-7-17-12(13,14)15/h9-10,16H,4-8H2,1-3H3
InChIKeyHTBXEUQXWIEASD-UHFFFAOYSA-N
MW269.38 g/mol
LogP4.04
Rot. Bonds4

About 2,4,4-trimethyl-N-[2-(trifluoromethylsulfanyl)ethyl]cyclohexan-1-amine

2,4,4-trimethyl-N-[2-(trifluoromethylsulfanyl)ethyl]cyclohexan-1-amine (PubChem CID 106427242) has the molecular formula C12H22F3NS and a molecular weight of 269.38 g/mol. Its IUPAC name is 2,4,4-trimethyl-N-[2-(trifluoromethylsulfanyl)ethyl]cyclohexan-1-amine.

Molecular Properties

Compound Name2,4,4-trimethyl-N-[2-(trifluoromethylsulfanyl)ethyl]cyclohexan-1-amine
PubChem CID106427242
Molecular FormulaC12H22F3NS
Molecular Weight269.38 g/mol
Exact Mass269.14
IUPAC Name2,4,4-trimethyl-N-[2-(trifluoromethylsulfanyl)ethyl]cyclohexan-1-amine
SMILESCC1CC(C)(C)CCC1NCCSC(F)(F)F
InChIInChI=1S/C12H22F3NS/c1-9-8-11(2,3)5-4-10(9)16-6-7-17-12(13,14)15/h9-10,16H,4-8H2,1-3H3
InChIKeyHTBXEUQXWIEASD-UHFFFAOYSA-N
XLogP4.04
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
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'}

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Frequently Asked Questions

What is the IUPAC name of 2,4,4-trimethyl-N-[2-(trifluoromethylsulfanyl)ethyl]cyclohexan-1-amine?
The IUPAC name of 2,4,4-trimethyl-N-[2-(trifluoromethylsulfanyl)ethyl]cyclohexan-1-amine (CID 106427242) is 2,4,4-trimethyl-N-[2-(trifluoromethylsulfanyl)ethyl]cyclohexan-1-amine.
What is the SMILES notation for 2,4,4-trimethyl-N-[2-(trifluoromethylsulfanyl)ethyl]cyclohexan-1-amine?
The canonical SMILES for 2,4,4-trimethyl-N-[2-(trifluoromethylsulfanyl)ethyl]cyclohexan-1-amine is CC1CC(C)(C)CCC1NCCSC(F)(F)F.
What is the InChIKey of 2,4,4-trimethyl-N-[2-(trifluoromethylsulfanyl)ethyl]cyclohexan-1-amine?
The InChIKey is HTBXEUQXWIEASD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22F3NS/c1-9-8-11(2,3)5-4-10(9)16-6-7-17-12(13,14)15/h9-10,16H,4-8H2,1-3H3.
What are the key properties of 2,4,4-trimethyl-N-[2-(trifluoromethylsulfanyl)ethyl]cyclohexan-1-amine?
2,4,4-trimethyl-N-[2-(trifluoromethylsulfanyl)ethyl]cyclohexan-1-amine has a molecular weight of 269.38 g/mol, XLogP of 4.04, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,4-trimethyl-N-[2-(trifluoromethylsulfanyl)ethyl]cyclohexan-1-amine is sourced from PubChem (CID 106427242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).