3-methylidene-1-[2-(trifluoromethyl)cyclohexyl]pentan-1-amine

C13H22F3N — CID 105164028

IUPAC3-methylidene-1-[2-(trifluoromethyl)cyclohexyl]pentan-1-amine
SMILESC=C(CC)CC(N)C1CCCCC1C(F)(F)F
InChIInChI=1S/C13H22F3N/c1-3-9(2)8-12(17)10-6-4-5-7-11(10)13(14,15)16/h10-12H,2-8,17H2,1H3
InChIKeyOHBMSRJLYUTFLW-UHFFFAOYSA-N
MW249.32 g/mol
LogP4.04
Rot. Bonds4

About 3-methylidene-1-[2-(trifluoromethyl)cyclohexyl]pentan-1-amine

3-methylidene-1-[2-(trifluoromethyl)cyclohexyl]pentan-1-amine (PubChem CID 105164028) has the molecular formula C13H22F3N and a molecular weight of 249.32 g/mol. Its IUPAC name is 3-methylidene-1-[2-(trifluoromethyl)cyclohexyl]pentan-1-amine.

Molecular Properties

Compound Name3-methylidene-1-[2-(trifluoromethyl)cyclohexyl]pentan-1-amine
PubChem CID105164028
Molecular FormulaC13H22F3N
Molecular Weight249.32 g/mol
Exact Mass249.17
IUPAC Name3-methylidene-1-[2-(trifluoromethyl)cyclohexyl]pentan-1-amine
SMILESC=C(CC)CC(N)C1CCCCC1C(F)(F)F
InChIInChI=1S/C13H22F3N/c1-3-9(2)8-12(17)10-6-4-5-7-11(10)13(14,15)16/h10-12H,2-8,17H2,1H3
InChIKeyOHBMSRJLYUTFLW-UHFFFAOYSA-N
XLogP4.04
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.32
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-methylidene-1-[2-(trifluoromethyl)cyclohexyl]pentan-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 3-methylidene-1-[2-(trifluoromethyl)cyclohexyl]pentan-1-amine?
The IUPAC name of 3-methylidene-1-[2-(trifluoromethyl)cyclohexyl]pentan-1-amine (CID 105164028) is 3-methylidene-1-[2-(trifluoromethyl)cyclohexyl]pentan-1-amine.
What is the SMILES notation for 3-methylidene-1-[2-(trifluoromethyl)cyclohexyl]pentan-1-amine?
The canonical SMILES for 3-methylidene-1-[2-(trifluoromethyl)cyclohexyl]pentan-1-amine is C=C(CC)CC(N)C1CCCCC1C(F)(F)F.
What is the InChIKey of 3-methylidene-1-[2-(trifluoromethyl)cyclohexyl]pentan-1-amine?
The InChIKey is OHBMSRJLYUTFLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F3N/c1-3-9(2)8-12(17)10-6-4-5-7-11(10)13(14,15)16/h10-12H,2-8,17H2,1H3.
What are the key properties of 3-methylidene-1-[2-(trifluoromethyl)cyclohexyl]pentan-1-amine?
3-methylidene-1-[2-(trifluoromethyl)cyclohexyl]pentan-1-amine has a molecular weight of 249.32 g/mol, XLogP of 4.04, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylidene-1-[2-(trifluoromethyl)cyclohexyl]pentan-1-amine is sourced from PubChem (CID 105164028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).