(3Z,5E)-5-fluoro-2-methylidene-1-piperidin-4-ylhepta-3,5-dien-1-one

C13H18FNO — CID 143923274

IUPAC(3Z,5E)-5-fluoro-2-methylidene-1-piperidin-4-ylhepta-3,5-dien-1-one
SMILESC=C(/C=C\C(F)=C/C)C(=O)C1CCNCC1
InChIInChI=1S/C13H18FNO/c1-3-12(14)5-4-10(2)13(16)11-6-8-15-9-7-11/h3-5,11,15H,2,6-9H2,1H3/b5-4-,12-3+
InChIKeyFVCBBANPDVDTSS-YPBGMLOESA-N
MW223.29 g/mol
LogP2.54
Rot. Bonds4

About (3Z,5E)-5-fluoro-2-methylidene-1-piperidin-4-ylhepta-3,5-dien-1-one

(3Z,5E)-5-fluoro-2-methylidene-1-piperidin-4-ylhepta-3,5-dien-1-one (PubChem CID 143923274) has the molecular formula C13H18FNO and a molecular weight of 223.29 g/mol. Its IUPAC name is (3Z,5E)-5-fluoro-2-methylidene-1-piperidin-4-ylhepta-3,5-dien-1-one.

Molecular Properties

Compound Name(3Z,5E)-5-fluoro-2-methylidene-1-piperidin-4-ylhepta-3,5-dien-1-one
PubChem CID143923274
Molecular FormulaC13H18FNO
Molecular Weight223.29 g/mol
Exact Mass223.14
IUPAC Name(3Z,5E)-5-fluoro-2-methylidene-1-piperidin-4-ylhepta-3,5-dien-1-one
SMILESC=C(/C=C\C(F)=C/C)C(=O)C1CCNCC1
InChIInChI=1S/C13H18FNO/c1-3-12(14)5-4-10(2)13(16)11-6-8-15-9-7-11/h3-5,11,15H,2,6-9H2,1H3/b5-4-,12-3+
InChIKeyFVCBBANPDVDTSS-YPBGMLOESA-N
XLogP2.54
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.29
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(3Z)-5-fluoro-1-(1-methylpiperidin-4-yl)hexa-3,5-dien-1-one
CID 60021033
3-(4-Fluoro-2-methylhepta-3,5-dienylidene)piperidin-4-one
CID 123695996
(4,4-Difluorocyclohexa-1,5-dien-1-yl)-piperidin-4-ylmethanone
CID 141328386
(4-Fluorocyclohepta-1,3,5-trien-1-yl)-piperidin-4-ylmethanone
CID 141942544
(2E,4E)-2-ethenyl-6,6,6-trifluoro-5-methyl-1-piperidin-4-ylhexa-2,4-dien-1-one
CID 142137775
[5-Fluoro-4-(3-methylbutyl)cyclohexa-1,5-dien-1-yl]-piperidin-4-ylmethanone
CID 142247449
7-fluoro-3-methyl-2,3,8,8a-tetrahydro-1H-isoquinolin-4-one
CID 146551364
1-(4-Fluorocyclohexa-1,5-dien-1-yl)-4-(methylamino)butan-1-one
CID 156874513
2-(2,3-Difluorocyclohepta-1,3,6-trien-1-yl)-1-piperidin-4-ylethanone
CID 142816297
(6E)-3-ethyl-1-(ethylamino)-6-(1-fluoroethylidene)undeca-7,8,10-trien-4-one
CID 142816315
(2E,4E)-2-ethenyl-5-fluoro-1-[4-(4-fluorocyclohexa-1,5-dien-1-yl)piperidin-4-yl]penta-2,4-dien-1-one
CID 143792344
(Z,5E)-1-amino-3-ethyl-5-ethylidene-8-fluoronon-6-en-4-one
CID 153392420

Frequently Asked Questions

What is the IUPAC name of (3Z,5E)-5-fluoro-2-methylidene-1-piperidin-4-ylhepta-3,5-dien-1-one?
The IUPAC name of (3Z,5E)-5-fluoro-2-methylidene-1-piperidin-4-ylhepta-3,5-dien-1-one (CID 143923274) is (3Z,5E)-5-fluoro-2-methylidene-1-piperidin-4-ylhepta-3,5-dien-1-one.
What is the SMILES notation for (3Z,5E)-5-fluoro-2-methylidene-1-piperidin-4-ylhepta-3,5-dien-1-one?
The canonical SMILES for (3Z,5E)-5-fluoro-2-methylidene-1-piperidin-4-ylhepta-3,5-dien-1-one is C=C(/C=C\C(F)=C/C)C(=O)C1CCNCC1.
What is the InChIKey of (3Z,5E)-5-fluoro-2-methylidene-1-piperidin-4-ylhepta-3,5-dien-1-one?
The InChIKey is FVCBBANPDVDTSS-YPBGMLOESA-N. The full InChI is InChI=1S/C13H18FNO/c1-3-12(14)5-4-10(2)13(16)11-6-8-15-9-7-11/h3-5,11,15H,2,6-9H2,1H3/b5-4-,12-3+.
What are the key properties of (3Z,5E)-5-fluoro-2-methylidene-1-piperidin-4-ylhepta-3,5-dien-1-one?
(3Z,5E)-5-fluoro-2-methylidene-1-piperidin-4-ylhepta-3,5-dien-1-one has a molecular weight of 223.29 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5E)-5-fluoro-2-methylidene-1-piperidin-4-ylhepta-3,5-dien-1-one is sourced from PubChem (CID 143923274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).