N,3-dimethyl-1-[3-(trifluoromethyl)cyclohexyl]but-3-en-1-amine

C13H22F3N — CID 105163093

IUPACN,3-dimethyl-1-[3-(trifluoromethyl)cyclohexyl]but-3-en-1-amine
SMILESC=C(C)CC(NC)C1CCCC(C(F)(F)F)C1
InChIInChI=1S/C13H22F3N/c1-9(2)7-12(17-3)10-5-4-6-11(8-10)13(14,15)16/h10-12,17H,1,4-8H2,2-3H3
InChIKeyVBGJMFRWXLJJOE-UHFFFAOYSA-N
MW249.32 g/mol
LogP3.91
Rot. Bonds4

About N,3-dimethyl-1-[3-(trifluoromethyl)cyclohexyl]but-3-en-1-amine

N,3-dimethyl-1-[3-(trifluoromethyl)cyclohexyl]but-3-en-1-amine (PubChem CID 105163093) has the molecular formula C13H22F3N and a molecular weight of 249.32 g/mol. Its IUPAC name is N,3-dimethyl-1-[3-(trifluoromethyl)cyclohexyl]but-3-en-1-amine.

Molecular Properties

Compound NameN,3-dimethyl-1-[3-(trifluoromethyl)cyclohexyl]but-3-en-1-amine
PubChem CID105163093
Molecular FormulaC13H22F3N
Molecular Weight249.32 g/mol
Exact Mass249.17
IUPAC NameN,3-dimethyl-1-[3-(trifluoromethyl)cyclohexyl]but-3-en-1-amine
SMILESC=C(C)CC(NC)C1CCCC(C(F)(F)F)C1
InChIInChI=1S/C13H22F3N/c1-9(2)7-12(17-3)10-5-4-6-11(8-10)13(14,15)16/h10-12,17H,1,4-8H2,2-3H3
InChIKeyVBGJMFRWXLJJOE-UHFFFAOYSA-N
XLogP3.91
TPSA12.03 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 ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze N,3-dimethyl-1-[3-(trifluoromethyl)cyclohexyl]but-3-en-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 N,3-dimethyl-1-[3-(trifluoromethyl)cyclohexyl]but-3-en-1-amine?
The IUPAC name of N,3-dimethyl-1-[3-(trifluoromethyl)cyclohexyl]but-3-en-1-amine (CID 105163093) is N,3-dimethyl-1-[3-(trifluoromethyl)cyclohexyl]but-3-en-1-amine.
What is the SMILES notation for N,3-dimethyl-1-[3-(trifluoromethyl)cyclohexyl]but-3-en-1-amine?
The canonical SMILES for N,3-dimethyl-1-[3-(trifluoromethyl)cyclohexyl]but-3-en-1-amine is C=C(C)CC(NC)C1CCCC(C(F)(F)F)C1.
What is the InChIKey of N,3-dimethyl-1-[3-(trifluoromethyl)cyclohexyl]but-3-en-1-amine?
The InChIKey is VBGJMFRWXLJJOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F3N/c1-9(2)7-12(17-3)10-5-4-6-11(8-10)13(14,15)16/h10-12,17H,1,4-8H2,2-3H3.
What are the key properties of N,3-dimethyl-1-[3-(trifluoromethyl)cyclohexyl]but-3-en-1-amine?
N,3-dimethyl-1-[3-(trifluoromethyl)cyclohexyl]but-3-en-1-amine has a molecular weight of 249.32 g/mol, XLogP of 3.91, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N,3-dimethyl-1-[3-(trifluoromethyl)cyclohexyl]but-3-en-1-amine is sourced from PubChem (CID 105163093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).