N,3-dimethyl-1-[4-(trifluoromethyl)cyclohexyl]but-3-en-1-amine

C13H22F3N — CID 105163183

IUPACN,3-dimethyl-1-[4-(trifluoromethyl)cyclohexyl]but-3-en-1-amine
SMILESC=C(C)CC(NC)C1CCC(C(F)(F)F)CC1
InChIInChI=1S/C13H22F3N/c1-9(2)8-12(17-3)10-4-6-11(7-5-10)13(14,15)16/h10-12,17H,1,4-8H2,2-3H3
InChIKeyFANUCOSCVFAPKW-UHFFFAOYSA-N
MW249.32 g/mol
LogP3.91
Rot. Bonds4

About N,3-dimethyl-1-[4-(trifluoromethyl)cyclohexyl]but-3-en-1-amine

N,3-dimethyl-1-[4-(trifluoromethyl)cyclohexyl]but-3-en-1-amine (PubChem CID 105163183) has the molecular formula C13H22F3N and a molecular weight of 249.32 g/mol. Its IUPAC name is N,3-dimethyl-1-[4-(trifluoromethyl)cyclohexyl]but-3-en-1-amine.

Molecular Properties

Compound NameN,3-dimethyl-1-[4-(trifluoromethyl)cyclohexyl]but-3-en-1-amine
PubChem CID105163183
Molecular FormulaC13H22F3N
Molecular Weight249.32 g/mol
Exact Mass249.17
IUPAC NameN,3-dimethyl-1-[4-(trifluoromethyl)cyclohexyl]but-3-en-1-amine
SMILESC=C(C)CC(NC)C1CCC(C(F)(F)F)CC1
InChIInChI=1S/C13H22F3N/c1-9(2)8-12(17-3)10-4-6-11(7-5-10)13(14,15)16/h10-12,17H,1,4-8H2,2-3H3
InChIKeyFANUCOSCVFAPKW-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'}

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Related Compounds

2-[5-(Trifluoromethyl)hept-1-en-2-yl]piperidine
CID 70329148
(3R)-2-methyl-6-(trifluoromethyl)oct-1-en-3-amine
CID 89073715
2-Methyl-6-(trifluoromethyl)oct-1-en-3-amine
CID 89154096
2-fluoro-N-methyl-6-prop-1-en-2-ylcycloheptan-1-amine
CID 123961973
4-[4-(2,2-difluoroethenyl)cyclohexyl]-N-propylcyclohexan-1-amine
CID 129035356
4-(4,4-Difluorohex-1-en-2-yl)cyclohexan-1-amine
CID 134430016
3,3-difluoro-N,7-dimethyl-6-methylideneoctan-1-amine
CID 134570911
8-fluoro-N,2-dimethyl-3-methylideneoctan-4-amine
CID 134571051
N-ethyl-3-(4-fluoro-4-methylcyclohexyl)prop-1-en-2-amine
CID 138459920
3-(4,4-difluorocyclohexyl)-N-ethylprop-1-en-2-amine
CID 138459930
N-butyl-2-methylidene-4-[4-[4-(5,5,5-trifluoropentyl)cyclohexyl]cyclohexyl]butan-1-amine
CID 139457173
4,4-difluoro-N-[4-methyl-5-[1-(4-methylpent-4-enyl)piperidin-3-yl]pentyl]cyclohexan-1-amine
CID 142528853

Frequently Asked Questions

What is the IUPAC name of N,3-dimethyl-1-[4-(trifluoromethyl)cyclohexyl]but-3-en-1-amine?
The IUPAC name of N,3-dimethyl-1-[4-(trifluoromethyl)cyclohexyl]but-3-en-1-amine (CID 105163183) is N,3-dimethyl-1-[4-(trifluoromethyl)cyclohexyl]but-3-en-1-amine.
What is the SMILES notation for N,3-dimethyl-1-[4-(trifluoromethyl)cyclohexyl]but-3-en-1-amine?
The canonical SMILES for N,3-dimethyl-1-[4-(trifluoromethyl)cyclohexyl]but-3-en-1-amine is C=C(C)CC(NC)C1CCC(C(F)(F)F)CC1.
What is the InChIKey of N,3-dimethyl-1-[4-(trifluoromethyl)cyclohexyl]but-3-en-1-amine?
The InChIKey is FANUCOSCVFAPKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F3N/c1-9(2)8-12(17-3)10-4-6-11(7-5-10)13(14,15)16/h10-12,17H,1,4-8H2,2-3H3.
What are the key properties of N,3-dimethyl-1-[4-(trifluoromethyl)cyclohexyl]but-3-en-1-amine?
N,3-dimethyl-1-[4-(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-[4-(trifluoromethyl)cyclohexyl]but-3-en-1-amine is sourced from PubChem (CID 105163183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).