(2Z)-2-[(E)-1-fluoroprop-1-enyl]-3-methyl-1-piperidin-1-ylhexa-2,5-dien-1-one

C15H22FNO — CID 129084636

IUPAC(2Z)-2-[(E)-1-fluoroprop-1-enyl]-3-methyl-1-piperidin-1-ylhexa-2,5-dien-1-one
SMILESC=CC/C(C)=C(C(=O)N1CCCCC1)\C(F)=C/C
InChIInChI=1S/C15H22FNO/c1-4-9-12(3)14(13(16)5-2)15(18)17-10-7-6-8-11-17/h4-5H,1,6-11H2,2-3H3/b13-5+,14-12+
InChIKeyLELFPWDMTMCBPX-JDADSDNNSA-N
MW251.34 g/mol
LogP3.76
Rot. Bonds4

About (2Z)-2-[(E)-1-fluoroprop-1-enyl]-3-methyl-1-piperidin-1-ylhexa-2,5-dien-1-one

(2Z)-2-[(E)-1-fluoroprop-1-enyl]-3-methyl-1-piperidin-1-ylhexa-2,5-dien-1-one (PubChem CID 129084636) has the molecular formula C15H22FNO and a molecular weight of 251.34 g/mol. Its IUPAC name is (2Z)-2-[(E)-1-fluoroprop-1-enyl]-3-methyl-1-piperidin-1-ylhexa-2,5-dien-1-one.

Molecular Properties

Compound Name(2Z)-2-[(E)-1-fluoroprop-1-enyl]-3-methyl-1-piperidin-1-ylhexa-2,5-dien-1-one
PubChem CID129084636
Molecular FormulaC15H22FNO
Molecular Weight251.34 g/mol
Exact Mass251.17
IUPAC Name(2Z)-2-[(E)-1-fluoroprop-1-enyl]-3-methyl-1-piperidin-1-ylhexa-2,5-dien-1-one
SMILESC=CC/C(C)=C(C(=O)N1CCCCC1)\C(F)=C/C
InChIInChI=1S/C15H22FNO/c1-4-9-12(3)14(13(16)5-2)15(18)17-10-7-6-8-11-17/h4-5H,1,6-11H2,2-3H3/b13-5+,14-12+
InChIKeyLELFPWDMTMCBPX-JDADSDNNSA-N
XLogP3.76
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.34
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2E,4E,8Z)-1-piperidin-1-yltetradeca-2,4,8-trien-1-one
CID 11173777
(2E,4Z-Decadienoyl)piperidine
CID 21634287
Neopellitorine B
CID 11118018
2,4-Decadienoic acid piperidide
CID 73816694
(2E,4E)-5,9-dimethyl-1-piperidin-1-yldeca-2,4,8-trien-1-one
CID 44561415
(2E,6E,8E)-2,6-dimethyl-10-oxo-10-piperidin-1-yldeca-2,6,8-trienal
CID 44561510
(2E,4E,8Z,11Z)-1-piperidin-1-yltetradeca-2,4,8,11-tetraen-1-one
CID 11403481
1-Piperidin-1-yltetradeca-2,4,6,10-tetraen-8-yn-1-one
CID 162891167
1-Piperidin-1-yldeca-2,4,8-trien-1-one
CID 163073268
(4,4-Difluoropiperidin-1-yl)-(4-methylcyclohexa-1,5-dien-1-yl)methanone
CID 70224442
1-(4-Ethylidene-3-methylidenepiperidin-1-yl)-2,2,2-trifluoroethanone
CID 123837083
Azepan-1-yl-(6-fluoro-2-methylcyclohepta-1,3,5-trien-1-yl)methanone
CID 129084388

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(E)-1-fluoroprop-1-enyl]-3-methyl-1-piperidin-1-ylhexa-2,5-dien-1-one?
The IUPAC name of (2Z)-2-[(E)-1-fluoroprop-1-enyl]-3-methyl-1-piperidin-1-ylhexa-2,5-dien-1-one (CID 129084636) is (2Z)-2-[(E)-1-fluoroprop-1-enyl]-3-methyl-1-piperidin-1-ylhexa-2,5-dien-1-one.
What is the SMILES notation for (2Z)-2-[(E)-1-fluoroprop-1-enyl]-3-methyl-1-piperidin-1-ylhexa-2,5-dien-1-one?
The canonical SMILES for (2Z)-2-[(E)-1-fluoroprop-1-enyl]-3-methyl-1-piperidin-1-ylhexa-2,5-dien-1-one is C=CC/C(C)=C(C(=O)N1CCCCC1)\C(F)=C/C.
What is the InChIKey of (2Z)-2-[(E)-1-fluoroprop-1-enyl]-3-methyl-1-piperidin-1-ylhexa-2,5-dien-1-one?
The InChIKey is LELFPWDMTMCBPX-JDADSDNNSA-N. The full InChI is InChI=1S/C15H22FNO/c1-4-9-12(3)14(13(16)5-2)15(18)17-10-7-6-8-11-17/h4-5H,1,6-11H2,2-3H3/b13-5+,14-12+.
What are the key properties of (2Z)-2-[(E)-1-fluoroprop-1-enyl]-3-methyl-1-piperidin-1-ylhexa-2,5-dien-1-one?
(2Z)-2-[(E)-1-fluoroprop-1-enyl]-3-methyl-1-piperidin-1-ylhexa-2,5-dien-1-one has a molecular weight of 251.34 g/mol, XLogP of 3.76, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(E)-1-fluoroprop-1-enyl]-3-methyl-1-piperidin-1-ylhexa-2,5-dien-1-one is sourced from PubChem (CID 129084636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).