5-fluoro-1-(1-methylpiperidin-4-yl)hexa-2,5-dien-1-one

C12H18FNO — CID 90745322

IUPAC5-fluoro-1-(1-methylpiperidin-4-yl)hexa-2,5-dien-1-one
SMILESC=C(F)CC=CC(=O)C1CCN(C)CC1
InChIInChI=1S/C12H18FNO/c1-10(13)4-3-5-12(15)11-6-8-14(2)9-7-11/h3,5,11H,1,4,6-9H2,2H3
InChIKeyCDKDCXXEUIWWPX-UHFFFAOYSA-N
MW211.28 g/mol
LogP2.33
Rot. Bonds4

About 5-fluoro-1-(1-methylpiperidin-4-yl)hexa-2,5-dien-1-one

5-fluoro-1-(1-methylpiperidin-4-yl)hexa-2,5-dien-1-one (PubChem CID 90745322) has the molecular formula C12H18FNO and a molecular weight of 211.28 g/mol. Its IUPAC name is 5-fluoro-1-(1-methylpiperidin-4-yl)hexa-2,5-dien-1-one.

Molecular Properties

Compound Name5-fluoro-1-(1-methylpiperidin-4-yl)hexa-2,5-dien-1-one
PubChem CID90745322
Molecular FormulaC12H18FNO
Molecular Weight211.28 g/mol
Exact Mass211.14
IUPAC Name5-fluoro-1-(1-methylpiperidin-4-yl)hexa-2,5-dien-1-one
SMILESC=C(F)CC=CC(=O)C1CCN(C)CC1
InChIInChI=1S/C12H18FNO/c1-10(13)4-3-5-12(15)11-6-8-14(2)9-7-11/h3,5,11H,1,4,6-9H2,2H3
InChIKeyCDKDCXXEUIWWPX-UHFFFAOYSA-N
XLogP2.33
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.28
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-fluoro-1-(1-methylpiperidin-4-yl)hexa-2,5-dien-1-one with MolForge

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Launch Full Analysis

Related Compounds

(3Z)-5-fluoro-1-(1-methylpiperidin-4-yl)hexa-3,5-dien-1-one
CID 60021033
(E)-6-(3,3-difluoropiperidin-1-yl)-2-methylhex-4-en-3-one
CID 90209211
(E)-1-(4-fluoro-4-methylpiperidin-1-yl)-6,6-dimethylhept-2-en-4-one
CID 134579125
(E)-6-(3,3-difluoropiperidin-1-yl)hex-4-en-3-one
CID 148105106
(E)-7-[ethyl-[(E)-5-methyl-4-oxohex-2-enyl]amino]-1,1,1-trifluoro-5-methylhept-2-en-4-one
CID 154980138
6-(Piperidin-1-ylmethyl)cyclohex-2-en-1-one
CID 101419248
(Z,3Z)-1-(4-ethylpiperidin-1-yl)-3-(1-fluoroethylidene)hept-4-en-2-one
CID 144464040
(E)-2-methyl-6-piperidin-1-ylhex-4-en-3-one
CID 14765515
4-(1-Methylpiperidin-4-yl)but-3-en-2-one
CID 58128576
(E)-4-methyl-1-(1-methylpiperidin-3-yl)pent-2-en-1-one
CID 59106061
(E)-1-(1-ethylpiperidin-3-yl)-4-methylpent-2-en-1-one
CID 59160803
5-(1-Methylpiperidin-4-yl)pent-3-en-2-one
CID 59970826

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-1-(1-methylpiperidin-4-yl)hexa-2,5-dien-1-one?
The IUPAC name of 5-fluoro-1-(1-methylpiperidin-4-yl)hexa-2,5-dien-1-one (CID 90745322) is 5-fluoro-1-(1-methylpiperidin-4-yl)hexa-2,5-dien-1-one.
What is the SMILES notation for 5-fluoro-1-(1-methylpiperidin-4-yl)hexa-2,5-dien-1-one?
The canonical SMILES for 5-fluoro-1-(1-methylpiperidin-4-yl)hexa-2,5-dien-1-one is C=C(F)CC=CC(=O)C1CCN(C)CC1.
What is the InChIKey of 5-fluoro-1-(1-methylpiperidin-4-yl)hexa-2,5-dien-1-one?
The InChIKey is CDKDCXXEUIWWPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FNO/c1-10(13)4-3-5-12(15)11-6-8-14(2)9-7-11/h3,5,11H,1,4,6-9H2,2H3.
What are the key properties of 5-fluoro-1-(1-methylpiperidin-4-yl)hexa-2,5-dien-1-one?
5-fluoro-1-(1-methylpiperidin-4-yl)hexa-2,5-dien-1-one has a molecular weight of 211.28 g/mol, XLogP of 2.33, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-1-(1-methylpiperidin-4-yl)hexa-2,5-dien-1-one is sourced from PubChem (CID 90745322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).