N-[cyclohexen-1-yl-[2-(trifluoromethyl)cyclohexyl]methyl]propan-1-amine

C17H28F3N — CID 106657492

IUPACN-[cyclohexen-1-yl-[2-(trifluoromethyl)cyclohexyl]methyl]propan-1-amine
SMILESCCCNC(C1=CCCCC1)C1CCCCC1C(F)(F)F
InChIInChI=1S/C17H28F3N/c1-2-12-21-16(13-8-4-3-5-9-13)14-10-6-7-11-15(14)17(18,19)20/h8,14-16,21H,2-7,9-12H2,1H3
InChIKeyXYVDHADFYFMOLG-UHFFFAOYSA-N
MW303.41 g/mol
LogP5.22
Rot. Bonds5

About N-[cyclohexen-1-yl-[2-(trifluoromethyl)cyclohexyl]methyl]propan-1-amine

N-[cyclohexen-1-yl-[2-(trifluoromethyl)cyclohexyl]methyl]propan-1-amine (PubChem CID 106657492) has the molecular formula C17H28F3N and a molecular weight of 303.41 g/mol. Its IUPAC name is N-[cyclohexen-1-yl-[2-(trifluoromethyl)cyclohexyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[cyclohexen-1-yl-[2-(trifluoromethyl)cyclohexyl]methyl]propan-1-amine
PubChem CID106657492
Molecular FormulaC17H28F3N
Molecular Weight303.41 g/mol
Exact Mass303.22
IUPAC NameN-[cyclohexen-1-yl-[2-(trifluoromethyl)cyclohexyl]methyl]propan-1-amine
SMILESCCCNC(C1=CCCCC1)C1CCCCC1C(F)(F)F
InChIInChI=1S/C17H28F3N/c1-2-12-21-16(13-8-4-3-5-9-13)14-10-6-7-11-15(14)17(18,19)20/h8,14-16,21H,2-7,9-12H2,1H3
InChIKeyXYVDHADFYFMOLG-UHFFFAOYSA-N
XLogP5.22
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500303.41
LogP ≤ 55.22
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-[2-(cyclohexen-1-yl)ethyl]-1-cyclohexylpentan-2-amine
CID 172469915
N-[(E,2S)-3-[(2R)-2-ethyl-5-fluorocyclohexyl]pent-3-en-2-yl]-4-methylcyclohexan-1-amine
CID 68341249
(2R)-4-methyl-2-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]piperidine
CID 70327342
(2R,3R)-3-ethyl-2-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]piperidine
CID 70903487
6-(4-Fluoro-5-methylcyclohex-2-en-1-yl)-5-methyl-1,2,3,6-tetrahydropyridine
CID 118448092
2-(4-Fluoro-3-methylcyclohexa-1,3-dien-1-yl)-3-(3-propan-2-yl-4-propylcyclohexen-1-yl)pyrrolidine
CID 123169673
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
4-[4-[(Z)-2-fluoroprop-1-enyl]cyclohexyl]-N-methylcyclohexan-1-amine
CID 131968619
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

Frequently Asked Questions

What is the IUPAC name of N-[cyclohexen-1-yl-[2-(trifluoromethyl)cyclohexyl]methyl]propan-1-amine?
The IUPAC name of N-[cyclohexen-1-yl-[2-(trifluoromethyl)cyclohexyl]methyl]propan-1-amine (CID 106657492) is N-[cyclohexen-1-yl-[2-(trifluoromethyl)cyclohexyl]methyl]propan-1-amine.
What is the SMILES notation for N-[cyclohexen-1-yl-[2-(trifluoromethyl)cyclohexyl]methyl]propan-1-amine?
The canonical SMILES for N-[cyclohexen-1-yl-[2-(trifluoromethyl)cyclohexyl]methyl]propan-1-amine is CCCNC(C1=CCCCC1)C1CCCCC1C(F)(F)F.
What is the InChIKey of N-[cyclohexen-1-yl-[2-(trifluoromethyl)cyclohexyl]methyl]propan-1-amine?
The InChIKey is XYVDHADFYFMOLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28F3N/c1-2-12-21-16(13-8-4-3-5-9-13)14-10-6-7-11-15(14)17(18,19)20/h8,14-16,21H,2-7,9-12H2,1H3.
What are the key properties of N-[cyclohexen-1-yl-[2-(trifluoromethyl)cyclohexyl]methyl]propan-1-amine?
N-[cyclohexen-1-yl-[2-(trifluoromethyl)cyclohexyl]methyl]propan-1-amine has a molecular weight of 303.41 g/mol, XLogP of 5.22, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[cyclohexen-1-yl-[2-(trifluoromethyl)cyclohexyl]methyl]propan-1-amine is sourced from PubChem (CID 106657492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).