1-(6-ethenyl-6-pent-4-enyl-2-pentyl-2,3-dihydropyridin-1-yl)-2,2,2-trifluoroethanone

C19H28F3NO — CID 101350533

IUPAC1-(6-ethenyl-6-pent-4-enyl-2-pentyl-2,3-dihydropyridin-1-yl)-2,2,2-trifluoroethanone
SMILESC=CCCCC1(C=C)C=CCC(CCCCC)N1C(=O)C(F)(F)F
InChIInChI=1S/C19H28F3NO/c1-4-7-9-12-16-13-11-15-18(6-3,14-10-8-5-2)23(16)17(24)19(20,21)22/h5-6,11,15-16H,2-4,7-10,12-14H2,1H3
InChIKeyUVJWFIYDVVKXRP-UHFFFAOYSA-N
MW343.43 g/mol
LogP5.57
Rot. Bonds9

About 1-(6-ethenyl-6-pent-4-enyl-2-pentyl-2,3-dihydropyridin-1-yl)-2,2,2-trifluoroethanone

1-(6-ethenyl-6-pent-4-enyl-2-pentyl-2,3-dihydropyridin-1-yl)-2,2,2-trifluoroethanone (PubChem CID 101350533) has the molecular formula C19H28F3NO and a molecular weight of 343.43 g/mol. Its IUPAC name is 1-(6-ethenyl-6-pent-4-enyl-2-pentyl-2,3-dihydropyridin-1-yl)-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-(6-ethenyl-6-pent-4-enyl-2-pentyl-2,3-dihydropyridin-1-yl)-2,2,2-trifluoroethanone
PubChem CID101350533
Molecular FormulaC19H28F3NO
Molecular Weight343.43 g/mol
Exact Mass343.21
IUPAC Name1-(6-ethenyl-6-pent-4-enyl-2-pentyl-2,3-dihydropyridin-1-yl)-2,2,2-trifluoroethanone
SMILESC=CCCCC1(C=C)C=CCC(CCCCC)N1C(=O)C(F)(F)F
InChIInChI=1S/C19H28F3NO/c1-4-7-9-12-16-13-11-15-18(6-3,14-10-8-5-2)23(16)17(24)19(20,21)22/h5-6,11,15-16H,2-4,7-10,12-14H2,1H3
InChIKeyUVJWFIYDVVKXRP-UHFFFAOYSA-N
XLogP5.57
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.43
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-(6-ethenyl-6-pent-4-enyl-2-pentyl-2,3-dihydropyridin-1-yl)-2,2,2-trifluoroethanone with MolForge

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Related Compounds

N-cyclohex-2-en-1-yl-2,2,2-trifluoro-N-prop-2-enylacetamide
CID 11042638
1-[(6R)-6-cyclohexyl-3,6-dihydro-2H-pyridin-1-yl]-3,3-difluoro-2,2-dimethylbutan-1-one
CID 121446376
1-(6-cyclohexyl-3,6-dihydro-2H-pyridin-1-yl)-3,3-difluoro-2,2-dimethylbutan-1-one
CID 132053078
N-[(E,1R)-1-cyclohexylnon-2-enyl]-2,2,2-trifluoroacetamide
CID 9498579
N-[(E,1S)-1-cyclohexylnon-2-enyl]-2,2,2-trifluoroacetamide
CID 9498580
N-(3-ethenylocta-1,7-dien-3-yl)-2,2,2-trifluoro-N-non-1-en-4-ylacetamide
CID 11187880
2,2,2-Trifluoro-1-(2-pentyl-1-azaspiro[5.5]undeca-4,10-dien-1-yl)ethanone
CID 11771444
N-(1-cyclohexyl-2-nonenyl)-2,2,2-trifluoroacetamide
CID 11834662
N-but-3-enyl-N-(3-ethenylocta-1,7-dien-3-yl)-2,2,2-trifluoroacetamide
CID 12032480
1-(1-Azaspiro[5.5]undeca-4,10-dien-1-yl)-2,2,2-trifluoroethanone
CID 12032481
1-(6-Azaspiro[4.12]heptadec-2-en-6-yl)-2,2,2-trifluoroethanone
CID 12115270
N-(1-cyclohexylnon-2-enyl)-2,2,2-trifluoroacetamide
CID 73122067

Frequently Asked Questions

What is the IUPAC name of 1-(6-ethenyl-6-pent-4-enyl-2-pentyl-2,3-dihydropyridin-1-yl)-2,2,2-trifluoroethanone?
The IUPAC name of 1-(6-ethenyl-6-pent-4-enyl-2-pentyl-2,3-dihydropyridin-1-yl)-2,2,2-trifluoroethanone (CID 101350533) is 1-(6-ethenyl-6-pent-4-enyl-2-pentyl-2,3-dihydropyridin-1-yl)-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-(6-ethenyl-6-pent-4-enyl-2-pentyl-2,3-dihydropyridin-1-yl)-2,2,2-trifluoroethanone?
The canonical SMILES for 1-(6-ethenyl-6-pent-4-enyl-2-pentyl-2,3-dihydropyridin-1-yl)-2,2,2-trifluoroethanone is C=CCCCC1(C=C)C=CCC(CCCCC)N1C(=O)C(F)(F)F.
What is the InChIKey of 1-(6-ethenyl-6-pent-4-enyl-2-pentyl-2,3-dihydropyridin-1-yl)-2,2,2-trifluoroethanone?
The InChIKey is UVJWFIYDVVKXRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28F3NO/c1-4-7-9-12-16-13-11-15-18(6-3,14-10-8-5-2)23(16)17(24)19(20,21)22/h5-6,11,15-16H,2-4,7-10,12-14H2,1H3.
What are the key properties of 1-(6-ethenyl-6-pent-4-enyl-2-pentyl-2,3-dihydropyridin-1-yl)-2,2,2-trifluoroethanone?
1-(6-ethenyl-6-pent-4-enyl-2-pentyl-2,3-dihydropyridin-1-yl)-2,2,2-trifluoroethanone has a molecular weight of 343.43 g/mol, XLogP of 5.57, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-ethenyl-6-pent-4-enyl-2-pentyl-2,3-dihydropyridin-1-yl)-2,2,2-trifluoroethanone is sourced from PubChem (CID 101350533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).