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

C16H28F3N — CID 105164053

IUPAC3-methylidene-N-propyl-1-[2-(trifluoromethyl)cyclohexyl]pentan-1-amine
SMILESC=C(CC)CC(NCCC)C1CCCCC1C(F)(F)F
InChIInChI=1S/C16H28F3N/c1-4-10-20-15(11-12(3)5-2)13-8-6-7-9-14(13)16(17,18)19/h13-15,20H,3-11H2,1-2H3
InChIKeyXHEUNOQJLQDEDY-UHFFFAOYSA-N
MW291.40 g/mol
LogP5.08
Rot. Bonds7

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

3-methylidene-N-propyl-1-[2-(trifluoromethyl)cyclohexyl]pentan-1-amine (PubChem CID 105164053) has the molecular formula C16H28F3N and a molecular weight of 291.40 g/mol. Its IUPAC name is 3-methylidene-N-propyl-1-[2-(trifluoromethyl)cyclohexyl]pentan-1-amine.

Molecular Properties

Compound Name3-methylidene-N-propyl-1-[2-(trifluoromethyl)cyclohexyl]pentan-1-amine
PubChem CID105164053
Molecular FormulaC16H28F3N
Molecular Weight291.40 g/mol
Exact Mass291.22
IUPAC Name3-methylidene-N-propyl-1-[2-(trifluoromethyl)cyclohexyl]pentan-1-amine
SMILESC=C(CC)CC(NCCC)C1CCCCC1C(F)(F)F
InChIInChI=1S/C16H28F3N/c1-4-10-20-15(11-12(3)5-2)13-8-6-7-9-14(13)16(17,18)19/h13-15,20H,3-11H2,1-2H3
InChIKeyXHEUNOQJLQDEDY-UHFFFAOYSA-N
XLogP5.08
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500291.40
LogP ≤ 55.08
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
4-[4-(2,2-difluoroethenyl)cyclohexyl]-N-propylcyclohexan-1-amine
CID 129035356
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
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
1-[(8aR)-6,7-difluoro-1,2,4a,5,6,7,8,8a-octahydroisoquinolin-4-yl]-N-methylpropan-2-amine
CID 154939639
cis-(1R,6R)-2,2-difluoro-6-[4-[propan-2-yl(propyl)amino]but-1-en-2-yl]cyclohexan-1-amine
CID 156429557
(3S,5S)-5-tert-butyl-3-(3,3-difluoropropyl)-3-prop-1-en-2-ylpiperidine
CID 178133087
N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-4-(trifluoromethyl)cyclohexan-1-amine
CID 103276421
N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-2-(trifluoromethyl)cyclohexan-1-amine
CID 103276423
N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-3-(trifluoromethyl)cyclohexan-1-amine
CID 103276501
1,1,1-trifluoro-5-methylidene-N-propyl-2-(trifluoromethyl)heptan-3-amine
CID 103312115

Frequently Asked Questions

What is the IUPAC name of 3-methylidene-N-propyl-1-[2-(trifluoromethyl)cyclohexyl]pentan-1-amine?
The IUPAC name of 3-methylidene-N-propyl-1-[2-(trifluoromethyl)cyclohexyl]pentan-1-amine (CID 105164053) is 3-methylidene-N-propyl-1-[2-(trifluoromethyl)cyclohexyl]pentan-1-amine.
What is the SMILES notation for 3-methylidene-N-propyl-1-[2-(trifluoromethyl)cyclohexyl]pentan-1-amine?
The canonical SMILES for 3-methylidene-N-propyl-1-[2-(trifluoromethyl)cyclohexyl]pentan-1-amine is C=C(CC)CC(NCCC)C1CCCCC1C(F)(F)F.
What is the InChIKey of 3-methylidene-N-propyl-1-[2-(trifluoromethyl)cyclohexyl]pentan-1-amine?
The InChIKey is XHEUNOQJLQDEDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28F3N/c1-4-10-20-15(11-12(3)5-2)13-8-6-7-9-14(13)16(17,18)19/h13-15,20H,3-11H2,1-2H3.
What are the key properties of 3-methylidene-N-propyl-1-[2-(trifluoromethyl)cyclohexyl]pentan-1-amine?
3-methylidene-N-propyl-1-[2-(trifluoromethyl)cyclohexyl]pentan-1-amine has a molecular weight of 291.40 g/mol, XLogP of 5.08, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylidene-N-propyl-1-[2-(trifluoromethyl)cyclohexyl]pentan-1-amine is sourced from PubChem (CID 105164053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).