1-[1-[(3E,4E)-4-(1,1-difluoroethyl)-3-ethylidenehepta-1,4,6-trien-2-yl]-2-ethylpiperidin-3-yl]ethanone

C20H29F2NO — CID 143604094

IUPAC1-[1-[(3E,4E)-4-(1,1-difluoroethyl)-3-ethylidenehepta-1,4,6-trien-2-yl]-2-ethylpiperidin-3-yl]ethanone
SMILESC=C/C=C(C(=C/C)\C(=C)N1CCCC(C(C)=O)C1CC)/C(C)(F)F
InChIInChI=1S/C20H29F2NO/c1-7-11-18(20(6,21)22)16(8-2)14(4)23-13-10-12-17(15(5)24)19(23)9-3/h7-8,11,17,19H,1,4,9-10,12-13H2,2-3,5-6H3/b16-8-,18-11+
InChIKeyPPZVACSAGVAFPV-XQSHRCSPSA-N
MW337.45 g/mol
LogP5.29
Rot. Bonds7

About 1-[1-[(3E,4E)-4-(1,1-difluoroethyl)-3-ethylidenehepta-1,4,6-trien-2-yl]-2-ethylpiperidin-3-yl]ethanone

1-[1-[(3E,4E)-4-(1,1-difluoroethyl)-3-ethylidenehepta-1,4,6-trien-2-yl]-2-ethylpiperidin-3-yl]ethanone (PubChem CID 143604094) has the molecular formula C20H29F2NO and a molecular weight of 337.45 g/mol. Its IUPAC name is 1-[1-[(3E,4E)-4-(1,1-difluoroethyl)-3-ethylidenehepta-1,4,6-trien-2-yl]-2-ethylpiperidin-3-yl]ethanone.

Molecular Properties

Compound Name1-[1-[(3E,4E)-4-(1,1-difluoroethyl)-3-ethylidenehepta-1,4,6-trien-2-yl]-2-ethylpiperidin-3-yl]ethanone
PubChem CID143604094
Molecular FormulaC20H29F2NO
Molecular Weight337.45 g/mol
Exact Mass337.22
IUPAC Name1-[1-[(3E,4E)-4-(1,1-difluoroethyl)-3-ethylidenehepta-1,4,6-trien-2-yl]-2-ethylpiperidin-3-yl]ethanone
SMILESC=C/C=C(C(=C/C)\C(=C)N1CCCC(C(C)=O)C1CC)/C(C)(F)F
InChIInChI=1S/C20H29F2NO/c1-7-11-18(20(6,21)22)16(8-2)14(4)23-13-10-12-17(15(5)24)19(23)9-3/h7-8,11,17,19H,1,4,9-10,12-13H2,2-3,5-6H3/b16-8-,18-11+
InChIKeyPPZVACSAGVAFPV-XQSHRCSPSA-N
XLogP5.29
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.45
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(3E,4E)-4-(1,1-difluoroethyl)-3-ethylidenehepta-1,4,6-trien-2-yl]-2-ethylpiperidin-3-yl]ethanone?
The IUPAC name of 1-[1-[(3E,4E)-4-(1,1-difluoroethyl)-3-ethylidenehepta-1,4,6-trien-2-yl]-2-ethylpiperidin-3-yl]ethanone (CID 143604094) is 1-[1-[(3E,4E)-4-(1,1-difluoroethyl)-3-ethylidenehepta-1,4,6-trien-2-yl]-2-ethylpiperidin-3-yl]ethanone.
What is the SMILES notation for 1-[1-[(3E,4E)-4-(1,1-difluoroethyl)-3-ethylidenehepta-1,4,6-trien-2-yl]-2-ethylpiperidin-3-yl]ethanone?
The canonical SMILES for 1-[1-[(3E,4E)-4-(1,1-difluoroethyl)-3-ethylidenehepta-1,4,6-trien-2-yl]-2-ethylpiperidin-3-yl]ethanone is C=C/C=C(C(=C/C)\C(=C)N1CCCC(C(C)=O)C1CC)/C(C)(F)F.
What is the InChIKey of 1-[1-[(3E,4E)-4-(1,1-difluoroethyl)-3-ethylidenehepta-1,4,6-trien-2-yl]-2-ethylpiperidin-3-yl]ethanone?
The InChIKey is PPZVACSAGVAFPV-XQSHRCSPSA-N. The full InChI is InChI=1S/C20H29F2NO/c1-7-11-18(20(6,21)22)16(8-2)14(4)23-13-10-12-17(15(5)24)19(23)9-3/h7-8,11,17,19H,1,4,9-10,12-13H2,2-3,5-6H3/b16-8-,18-11+.
What are the key properties of 1-[1-[(3E,4E)-4-(1,1-difluoroethyl)-3-ethylidenehepta-1,4,6-trien-2-yl]-2-ethylpiperidin-3-yl]ethanone?
1-[1-[(3E,4E)-4-(1,1-difluoroethyl)-3-ethylidenehepta-1,4,6-trien-2-yl]-2-ethylpiperidin-3-yl]ethanone has a molecular weight of 337.45 g/mol, XLogP of 5.29, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(3E,4E)-4-(1,1-difluoroethyl)-3-ethylidenehepta-1,4,6-trien-2-yl]-2-ethylpiperidin-3-yl]ethanone is sourced from PubChem (CID 143604094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).