N,3-dimethyl-1-[2-(trifluoromethyl)cyclohexyl]but-2-en-1-amine

C13H22F3N — CID 105163497

IUPACN,3-dimethyl-1-[2-(trifluoromethyl)cyclohexyl]but-2-en-1-amine
SMILESCNC(C=C(C)C)C1CCCCC1C(F)(F)F
InChIInChI=1S/C13H22F3N/c1-9(2)8-12(17-3)10-6-4-5-7-11(10)13(14,15)16/h8,10-12,17H,4-7H2,1-3H3
InChIKeyZVUAYXUUGUDXTG-UHFFFAOYSA-N
MW249.32 g/mol
LogP3.91
Rot. Bonds3

About N,3-dimethyl-1-[2-(trifluoromethyl)cyclohexyl]but-2-en-1-amine

N,3-dimethyl-1-[2-(trifluoromethyl)cyclohexyl]but-2-en-1-amine (PubChem CID 105163497) has the molecular formula C13H22F3N and a molecular weight of 249.32 g/mol. Its IUPAC name is N,3-dimethyl-1-[2-(trifluoromethyl)cyclohexyl]but-2-en-1-amine.

Molecular Properties

Compound NameN,3-dimethyl-1-[2-(trifluoromethyl)cyclohexyl]but-2-en-1-amine
PubChem CID105163497
Molecular FormulaC13H22F3N
Molecular Weight249.32 g/mol
Exact Mass249.17
IUPAC NameN,3-dimethyl-1-[2-(trifluoromethyl)cyclohexyl]but-2-en-1-amine
SMILESCNC(C=C(C)C)C1CCCCC1C(F)(F)F
InChIInChI=1S/C13H22F3N/c1-9(2)8-12(17-3)10-6-4-5-7-11(10)13(14,15)16/h8,10-12,17H,4-7H2,1-3H3
InChIKeyZVUAYXUUGUDXTG-UHFFFAOYSA-N
XLogP3.91
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
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

3-[(1R)-4-methylcyclohex-3-en-1-yl]-N-propan-2-ylbutan-1-amine
CID 46886826
N-[(E,2S)-3-[(2R)-2-ethyl-5-fluorocyclohexyl]pent-3-en-2-yl]-4-methylcyclohexan-1-amine
CID 68341249
6-(1,1-Difluoroethyl)-4-propan-2-yl-1,2,3,6-tetrahydropyridine
CID 118357208
6-(4-Fluoro-5-methylcyclohex-2-en-1-yl)-5-methyl-1,2,3,6-tetrahydropyridine
CID 118448092
3-ethylidene-5-methyl-4-prop-1-enyl-N-[4-[5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]butyl]hepta-4,6-dien-2-amine
CID 123464797
2-[(E)-7,7-difluoro-5-methylhept-2-en-3-yl]-3,5,6-trimethyl-1,2,3,4-tetrahydropyridine
CID 137400808
6-(4-Fluoro-6-methylcyclohept-2-en-1-yl)-5-methyl-1,2,3,6-tetrahydropyridine
CID 139453704
6-[(5S)-4-fluoro-5-methylcyclohex-2-en-1-yl]-5-methyl-1,2,3,6-tetrahydropyridine
CID 139453705
(8R)-1,8-difluoro-3,7,8-trimethyl-3,5,6,7-tetrahydro-2H-isoquinoline
CID 141853234
2,6-difluoro-N-[3-[6-(4-fluoro-2-methylcyclohexyl)-2-methyl-4-propan-2-ylcyclohexen-1-yl]propyl]cyclohex-2-en-1-amine
CID 142802718
N,2-dimethyl-3-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]butan-1-amine
CID 156864320
1-cyclohexyl-N-[[6-(trifluoromethyl)cyclohexen-1-yl]methyl]methanamine
CID 162578645

Frequently Asked Questions

What is the IUPAC name of N,3-dimethyl-1-[2-(trifluoromethyl)cyclohexyl]but-2-en-1-amine?
The IUPAC name of N,3-dimethyl-1-[2-(trifluoromethyl)cyclohexyl]but-2-en-1-amine (CID 105163497) is N,3-dimethyl-1-[2-(trifluoromethyl)cyclohexyl]but-2-en-1-amine.
What is the SMILES notation for N,3-dimethyl-1-[2-(trifluoromethyl)cyclohexyl]but-2-en-1-amine?
The canonical SMILES for N,3-dimethyl-1-[2-(trifluoromethyl)cyclohexyl]but-2-en-1-amine is CNC(C=C(C)C)C1CCCCC1C(F)(F)F.
What is the InChIKey of N,3-dimethyl-1-[2-(trifluoromethyl)cyclohexyl]but-2-en-1-amine?
The InChIKey is ZVUAYXUUGUDXTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F3N/c1-9(2)8-12(17-3)10-6-4-5-7-11(10)13(14,15)16/h8,10-12,17H,4-7H2,1-3H3.
What are the key properties of N,3-dimethyl-1-[2-(trifluoromethyl)cyclohexyl]but-2-en-1-amine?
N,3-dimethyl-1-[2-(trifluoromethyl)cyclohexyl]but-2-en-1-amine has a molecular weight of 249.32 g/mol, XLogP of 3.91, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N,3-dimethyl-1-[2-(trifluoromethyl)cyclohexyl]but-2-en-1-amine is sourced from PubChem (CID 105163497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).