4-[(2E,4Z)-3-(trifluoromethyl)hepta-2,4-dien-4-yl]-1,2,3,6-tetrahydropyridine

C13H18F3N — CID 142247437

IUPAC4-[(2E,4Z)-3-(trifluoromethyl)hepta-2,4-dien-4-yl]-1,2,3,6-tetrahydropyridine
SMILESC/C=C(C(=C/CC)\C1=CCNCC1)/C(F)(F)F
InChIInChI=1S/C13H18F3N/c1-3-5-11(10-6-8-17-9-7-10)12(4-2)13(14,15)16/h4-6,17H,3,7-9H2,1-2H3/b11-5-,12-4+
InChIKeyDYEAFNNUQSSRHF-FYXNRHCTSA-N
MW245.29 g/mol
LogP3.75
Rot. Bonds3

About 4-[(2E,4Z)-3-(trifluoromethyl)hepta-2,4-dien-4-yl]-1,2,3,6-tetrahydropyridine

4-[(2E,4Z)-3-(trifluoromethyl)hepta-2,4-dien-4-yl]-1,2,3,6-tetrahydropyridine (PubChem CID 142247437) has the molecular formula C13H18F3N and a molecular weight of 245.29 g/mol. Its IUPAC name is 4-[(2E,4Z)-3-(trifluoromethyl)hepta-2,4-dien-4-yl]-1,2,3,6-tetrahydropyridine.

Molecular Properties

Compound Name4-[(2E,4Z)-3-(trifluoromethyl)hepta-2,4-dien-4-yl]-1,2,3,6-tetrahydropyridine
PubChem CID142247437
Molecular FormulaC13H18F3N
Molecular Weight245.29 g/mol
Exact Mass245.14
IUPAC Name4-[(2E,4Z)-3-(trifluoromethyl)hepta-2,4-dien-4-yl]-1,2,3,6-tetrahydropyridine
SMILESC/C=C(C(=C/CC)\C1=CCNCC1)/C(F)(F)F
InChIInChI=1S/C13H18F3N/c1-3-5-11(10-6-8-17-9-7-10)12(4-2)13(14,15)16/h4-6,17H,3,7-9H2,1-2H3/b11-5-,12-4+
InChIKeyDYEAFNNUQSSRHF-FYXNRHCTSA-N
XLogP3.75
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.29
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[1-[5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]ethyl]propan-1-amine
CID 70842357
N-methyl-3-(trifluoromethyl)cyclohex-2-en-1-amine
CID 89073810
1-(4-fluorocyclohexa-1,3-dien-1-yl)-N-methylmethanamine
CID 89097623
(2E)-2-[(Z)-but-2-en-2-yl]-N-methyl-4-(trifluoromethyl)penta-2,4-dien-1-amine
CID 89228068
(1R)-1-(4-fluorocyclohexa-1,3-dien-1-yl)-N-methylethanamine
CID 89293523
(4E)-N-butyl-4-[(Z)-prop-1-enyl]-5-(trifluoromethyl)hepta-4,6-dien-1-amine
CID 89320137
6-(1,1-Difluoroethyl)-4-propan-2-yl-1,2,3,6-tetrahydropyridine
CID 118357208
3-ethyl-6-fluoro-N-[(4-methylcyclohexa-1,3-dien-1-yl)methyl]hept-4-en-1-amine
CID 123272222
2-(2,5-Difluorohexa-2,4-dien-3-yl)piperidine
CID 123481461
2-(2-fluorocyclohexa-1,3-dien-1-yl)-N-methylethanamine
CID 123678062
2-(4-fluorocyclohexa-1,3-dien-1-yl)-2,5-dihydro-1H-pyrrole
CID 123702371
(Z,4E)-4-[(E)-dec-3-enylidene]-N-[(2E)-2-ethenylpenta-2,4-dienyl]-N'-[(2E,4E)-5-(trifluoromethyl)hepta-2,4,6-trienyl]pent-2-ene-1,5-diamine
CID 126659142

Frequently Asked Questions

What is the IUPAC name of 4-[(2E,4Z)-3-(trifluoromethyl)hepta-2,4-dien-4-yl]-1,2,3,6-tetrahydropyridine?
The IUPAC name of 4-[(2E,4Z)-3-(trifluoromethyl)hepta-2,4-dien-4-yl]-1,2,3,6-tetrahydropyridine (CID 142247437) is 4-[(2E,4Z)-3-(trifluoromethyl)hepta-2,4-dien-4-yl]-1,2,3,6-tetrahydropyridine.
What is the SMILES notation for 4-[(2E,4Z)-3-(trifluoromethyl)hepta-2,4-dien-4-yl]-1,2,3,6-tetrahydropyridine?
The canonical SMILES for 4-[(2E,4Z)-3-(trifluoromethyl)hepta-2,4-dien-4-yl]-1,2,3,6-tetrahydropyridine is C/C=C(C(=C/CC)\C1=CCNCC1)/C(F)(F)F.
What is the InChIKey of 4-[(2E,4Z)-3-(trifluoromethyl)hepta-2,4-dien-4-yl]-1,2,3,6-tetrahydropyridine?
The InChIKey is DYEAFNNUQSSRHF-FYXNRHCTSA-N. The full InChI is InChI=1S/C13H18F3N/c1-3-5-11(10-6-8-17-9-7-10)12(4-2)13(14,15)16/h4-6,17H,3,7-9H2,1-2H3/b11-5-,12-4+.
What are the key properties of 4-[(2E,4Z)-3-(trifluoromethyl)hepta-2,4-dien-4-yl]-1,2,3,6-tetrahydropyridine?
4-[(2E,4Z)-3-(trifluoromethyl)hepta-2,4-dien-4-yl]-1,2,3,6-tetrahydropyridine has a molecular weight of 245.29 g/mol, XLogP of 3.75, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2E,4Z)-3-(trifluoromethyl)hepta-2,4-dien-4-yl]-1,2,3,6-tetrahydropyridine is sourced from PubChem (CID 142247437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).