(6-fluoro-2-methylcyclohexa-1,5-dien-1-yl)-piperidin-1-ylmethanone

C13H18FNO — CID 129084394

IUPAC(6-fluoro-2-methylcyclohexa-1,5-dien-1-yl)-piperidin-1-ylmethanone
SMILESCC1=C(C(=O)N2CCCCC2)C(F)=CCC1
InChIInChI=1S/C13H18FNO/c1-10-6-5-7-11(14)12(10)13(16)15-8-3-2-4-9-15/h7H,2-6,8-9H2,1H3
InChIKeyPIHTVVWKTOWZJS-UHFFFAOYSA-N
MW223.29 g/mol
LogP2.96
Rot. Bonds1

About (6-fluoro-2-methylcyclohexa-1,5-dien-1-yl)-piperidin-1-ylmethanone

(6-fluoro-2-methylcyclohexa-1,5-dien-1-yl)-piperidin-1-ylmethanone (PubChem CID 129084394) has the molecular formula C13H18FNO and a molecular weight of 223.29 g/mol. Its IUPAC name is (6-fluoro-2-methylcyclohexa-1,5-dien-1-yl)-piperidin-1-ylmethanone.

Molecular Properties

Compound Name(6-fluoro-2-methylcyclohexa-1,5-dien-1-yl)-piperidin-1-ylmethanone
PubChem CID129084394
Molecular FormulaC13H18FNO
Molecular Weight223.29 g/mol
Exact Mass223.14
IUPAC Name(6-fluoro-2-methylcyclohexa-1,5-dien-1-yl)-piperidin-1-ylmethanone
SMILESCC1=C(C(=O)N2CCCCC2)C(F)=CCC1
InChIInChI=1S/C13H18FNO/c1-10-6-5-7-11(14)12(10)13(16)15-8-3-2-4-9-15/h7H,2-6,8-9H2,1H3
InChIKeyPIHTVVWKTOWZJS-UHFFFAOYSA-N
XLogP2.96
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.29
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(2E,4E)-5,9-dimethyl-1-piperidin-1-yldeca-2,4,8-trien-1-one
CID 44561415
1-Piperidin-1-yldeca-2,4,8-trien-1-one
CID 163073268
3-Methyl-2-(trifluoromethyl)-6,7,8,9-tetrahydroquinolizin-4-one
CID 59284218
(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
(2Z)-2-[(E)-1-fluoroprop-1-enyl]-3-methyl-1-piperidin-1-ylhexa-2,5-dien-1-one
CID 129084636
(Z)-2-[(E)-1-fluoroprop-1-enyl]-3-methyl-1-[(2S)-2-methylpiperidin-1-yl]pent-2-en-1-one
CID 129084795
(E)-1-[4-[(3E,5E)-6-fluorohexa-1,3,5-trien-3-yl]piperidin-1-yl]but-2-en-1-one
CID 130216716
1-[4-fluoro-4-[(2E,4Z)-hexa-2,4-dien-3-yl]piperidin-1-yl]ethanone
CID 130217046
(E,2Z)-2-ethylidene-3-fluoro-N-(1-methylpiperidin-4-yl)-N-propan-2-ylpent-3-enamide
CID 132078819
(2Z)-4-fluoro-2-(1-fluoroethenyl)-1-piperidin-1-ylpenta-2,4-dien-1-one
CID 142320999
(2,6-Difluorocyclohexa-1,5-dien-1-yl)-(4-methylpiperazin-1-yl)methanone
CID 142404137

Frequently Asked Questions

What is the IUPAC name of (6-fluoro-2-methylcyclohexa-1,5-dien-1-yl)-piperidin-1-ylmethanone?
The IUPAC name of (6-fluoro-2-methylcyclohexa-1,5-dien-1-yl)-piperidin-1-ylmethanone (CID 129084394) is (6-fluoro-2-methylcyclohexa-1,5-dien-1-yl)-piperidin-1-ylmethanone.
What is the SMILES notation for (6-fluoro-2-methylcyclohexa-1,5-dien-1-yl)-piperidin-1-ylmethanone?
The canonical SMILES for (6-fluoro-2-methylcyclohexa-1,5-dien-1-yl)-piperidin-1-ylmethanone is CC1=C(C(=O)N2CCCCC2)C(F)=CCC1.
What is the InChIKey of (6-fluoro-2-methylcyclohexa-1,5-dien-1-yl)-piperidin-1-ylmethanone?
The InChIKey is PIHTVVWKTOWZJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO/c1-10-6-5-7-11(14)12(10)13(16)15-8-3-2-4-9-15/h7H,2-6,8-9H2,1H3.
What are the key properties of (6-fluoro-2-methylcyclohexa-1,5-dien-1-yl)-piperidin-1-ylmethanone?
(6-fluoro-2-methylcyclohexa-1,5-dien-1-yl)-piperidin-1-ylmethanone has a molecular weight of 223.29 g/mol, XLogP of 2.96, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (6-fluoro-2-methylcyclohexa-1,5-dien-1-yl)-piperidin-1-ylmethanone is sourced from PubChem (CID 129084394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).