ethane;N-[(3E)-3-ethenyl-1,1,1-trifluorohexa-3,5-dien-2-yl]-N,1-dimethylpiperidin-4-amine

C17H29F3N2 — CID 144962869

IUPACethane;N-[(3E)-3-ethenyl-1,1,1-trifluorohexa-3,5-dien-2-yl]-N,1-dimethylpiperidin-4-amine
SMILESC=C/C=C(\C=C)C(N(C)C1CCN(C)CC1)C(F)(F)F.CC
InChIInChI=1S/C15H23F3N2.C2H6/c1-5-7-12(6-2)14(15(16,17)18)20(4)13-8-10-19(3)11-9-13;1-2/h5-7,13-14H,1-2,8-11H2,3-4H3;1-2H3/b12-7+;
InChIKeyOHIDIKXZALLGPK-RRAJOLSVSA-N
MW318.43 g/mol
LogP4.27
Rot. Bonds5

About ethane;N-[(3E)-3-ethenyl-1,1,1-trifluorohexa-3,5-dien-2-yl]-N,1-dimethylpiperidin-4-amine

ethane;N-[(3E)-3-ethenyl-1,1,1-trifluorohexa-3,5-dien-2-yl]-N,1-dimethylpiperidin-4-amine (PubChem CID 144962869) has the molecular formula C17H29F3N2 and a molecular weight of 318.43 g/mol. Its IUPAC name is ethane;N-[(3E)-3-ethenyl-1,1,1-trifluorohexa-3,5-dien-2-yl]-N,1-dimethylpiperidin-4-amine.

Molecular Properties

Compound Nameethane;N-[(3E)-3-ethenyl-1,1,1-trifluorohexa-3,5-dien-2-yl]-N,1-dimethylpiperidin-4-amine
PubChem CID144962869
Molecular FormulaC17H29F3N2
Molecular Weight318.43 g/mol
Exact Mass318.23
IUPAC Nameethane;N-[(3E)-3-ethenyl-1,1,1-trifluorohexa-3,5-dien-2-yl]-N,1-dimethylpiperidin-4-amine
SMILESC=C/C=C(\C=C)C(N(C)C1CCN(C)CC1)C(F)(F)F.CC
InChIInChI=1S/C15H23F3N2.C2H6/c1-5-7-12(6-2)14(15(16,17)18)20(4)13-8-10-19(3)11-9-13;1-2/h5-7,13-14H,1-2,8-11H2,3-4H3;1-2H3/b12-7+;
InChIKeyOHIDIKXZALLGPK-RRAJOLSVSA-N
XLogP4.27
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.43
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2E,4Z)-4-[(4,4-difluoropiperidin-1-yl)methyl]hepta-2,4,6-trien-3-amine
CID 88905164
1-[(4E,6Z,8E)-6-methyl-8-(trifluoromethyl)deca-4,6,8-trienyl]piperidine
CID 89355344
1-[2-(Trifluoromethyl)cyclohexa-2,5-dien-1-yl]piperidine
CID 91187711
7-Fluoro-2-propan-2-yl-1,3,4,5-tetrahydrocyclohepta[c]pyridine
CID 91218244
1-Methyl-4-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]piperazine
CID 123945212
1-methyl-4-[(2Z,4E)-2-(4-methylcyclohexa-1,3-dien-1-yl)-4-(trifluoromethyl)hepta-2,4,6-trienyl]piperazine
CID 126748900
4-Fluoro-1-(4-propan-2-ylcyclohexa-2,4-dien-1-yl)piperidine
CID 134376304
1-[(4Z,6E)-4-[(E)-2-fluoroprop-1-enyl]octa-4,6-dienyl]piperidine
CID 135225542
1-[(3E)-3-ethyl-2,2-difluorohexa-3,5-dienyl]piperidin-4-amine
CID 137467745
1-[[6-(Trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]piperidine
CID 142221826
N-prop-2-enyl-N-[[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]butan-1-amine
CID 142550065
1-[(2S,3Z)-3-(1-fluoroethenyl)hexa-3,5-dien-2-yl]-3-methyl-5-methylidenepiperidine
CID 143143754

Frequently Asked Questions

What is the IUPAC name of ethane;N-[(3E)-3-ethenyl-1,1,1-trifluorohexa-3,5-dien-2-yl]-N,1-dimethylpiperidin-4-amine?
The IUPAC name of ethane;N-[(3E)-3-ethenyl-1,1,1-trifluorohexa-3,5-dien-2-yl]-N,1-dimethylpiperidin-4-amine (CID 144962869) is ethane;N-[(3E)-3-ethenyl-1,1,1-trifluorohexa-3,5-dien-2-yl]-N,1-dimethylpiperidin-4-amine.
What is the SMILES notation for ethane;N-[(3E)-3-ethenyl-1,1,1-trifluorohexa-3,5-dien-2-yl]-N,1-dimethylpiperidin-4-amine?
The canonical SMILES for ethane;N-[(3E)-3-ethenyl-1,1,1-trifluorohexa-3,5-dien-2-yl]-N,1-dimethylpiperidin-4-amine is C=C/C=C(\C=C)C(N(C)C1CCN(C)CC1)C(F)(F)F.CC.
What is the InChIKey of ethane;N-[(3E)-3-ethenyl-1,1,1-trifluorohexa-3,5-dien-2-yl]-N,1-dimethylpiperidin-4-amine?
The InChIKey is OHIDIKXZALLGPK-RRAJOLSVSA-N. The full InChI is InChI=1S/C15H23F3N2.C2H6/c1-5-7-12(6-2)14(15(16,17)18)20(4)13-8-10-19(3)11-9-13;1-2/h5-7,13-14H,1-2,8-11H2,3-4H3;1-2H3/b12-7+;.
What are the key properties of ethane;N-[(3E)-3-ethenyl-1,1,1-trifluorohexa-3,5-dien-2-yl]-N,1-dimethylpiperidin-4-amine?
ethane;N-[(3E)-3-ethenyl-1,1,1-trifluorohexa-3,5-dien-2-yl]-N,1-dimethylpiperidin-4-amine has a molecular weight of 318.43 g/mol, XLogP of 4.27, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-[(3E)-3-ethenyl-1,1,1-trifluorohexa-3,5-dien-2-yl]-N,1-dimethylpiperidin-4-amine is sourced from PubChem (CID 144962869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).