(4,4-difluoropiperidin-1-yl)-(4-methylcyclohexa-1,5-dien-1-yl)methanone

C13H17F2NO — CID 70224442

IUPAC(4,4-difluoropiperidin-1-yl)-(4-methylcyclohexa-1,5-dien-1-yl)methanone
SMILESCC1C=CC(C(=O)N2CCC(F)(F)CC2)=CC1
InChIInChI=1S/C13H17F2NO/c1-10-2-4-11(5-3-10)12(17)16-8-6-13(14,15)7-9-16/h2,4-5,10H,3,6-9H2,1H3
InChIKeyXHADSHATKXBWGF-UHFFFAOYSA-N
MW241.28 g/mol
LogP2.77
Rot. Bonds1

About (4,4-difluoropiperidin-1-yl)-(4-methylcyclohexa-1,5-dien-1-yl)methanone

(4,4-difluoropiperidin-1-yl)-(4-methylcyclohexa-1,5-dien-1-yl)methanone (PubChem CID 70224442) has the molecular formula C13H17F2NO and a molecular weight of 241.28 g/mol. Its IUPAC name is (4,4-difluoropiperidin-1-yl)-(4-methylcyclohexa-1,5-dien-1-yl)methanone.

Molecular Properties

Compound Name(4,4-difluoropiperidin-1-yl)-(4-methylcyclohexa-1,5-dien-1-yl)methanone
PubChem CID70224442
Molecular FormulaC13H17F2NO
Molecular Weight241.28 g/mol
Exact Mass241.13
IUPAC Name(4,4-difluoropiperidin-1-yl)-(4-methylcyclohexa-1,5-dien-1-yl)methanone
SMILESCC1C=CC(C(=O)N2CCC(F)(F)CC2)=CC1
InChIInChI=1S/C13H17F2NO/c1-10-2-4-11(5-3-10)12(17)16-8-6-13(14,15)7-9-16/h2,4-5,10H,3,6-9H2,1H3
InChIKeyXHADSHATKXBWGF-UHFFFAOYSA-N
XLogP2.77
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.28
LogP ≤ 52.77
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
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CID 129349149
(3E)-1-methyl-3-(2,2,2-trifluoroethylidene)piperidin-2-one
CID 10774144
2,2,2-trifluoro-1-(7-methyl-3,4,4a,8a-tetrahydro-1H-isoquinolin-2-yl)ethanone
CID 58792930
3-Methyl-2-(trifluoromethyl)-6,7,8,9-tetrahydroquinolizin-4-one
CID 59284218
1-(2,2-Dimethylpropyl)-5-propan-2-yl-3-(trifluoromethyl)pyridin-2-one
CID 90161780
1-(4-Ethylidene-3-methylidenepiperidin-1-yl)-2,2,2-trifluoroethanone
CID 123837083
(1-butyl-3,6-dihydro-2H-pyridin-4-yl)-[4-[5-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]piperidin-1-yl]methanone
CID 126749050
(6-Fluoro-2-methylcyclohexa-1,5-dien-1-yl)-piperidin-1-ylmethanone
CID 129084394
(2Z)-2-[(E)-1-fluoroprop-1-enyl]-3-methyl-1-piperidin-1-ylhexa-2,5-dien-1-one
CID 129084636
(E)-1-[4-[(3E,5E)-6-fluorohexa-1,3,5-trien-3-yl]piperidin-1-yl]but-2-en-1-one
CID 130216716
4,4,4-trifluoro-1-[4-fluoro-4-[(1E,3E)-3-(trifluoromethyl)penta-1,3-dienyl]piperidin-1-yl]butan-1-one
CID 137509131

Frequently Asked Questions

What is the IUPAC name of (4,4-difluoropiperidin-1-yl)-(4-methylcyclohexa-1,5-dien-1-yl)methanone?
The IUPAC name of (4,4-difluoropiperidin-1-yl)-(4-methylcyclohexa-1,5-dien-1-yl)methanone (CID 70224442) is (4,4-difluoropiperidin-1-yl)-(4-methylcyclohexa-1,5-dien-1-yl)methanone.
What is the SMILES notation for (4,4-difluoropiperidin-1-yl)-(4-methylcyclohexa-1,5-dien-1-yl)methanone?
The canonical SMILES for (4,4-difluoropiperidin-1-yl)-(4-methylcyclohexa-1,5-dien-1-yl)methanone is CC1C=CC(C(=O)N2CCC(F)(F)CC2)=CC1.
What is the InChIKey of (4,4-difluoropiperidin-1-yl)-(4-methylcyclohexa-1,5-dien-1-yl)methanone?
The InChIKey is XHADSHATKXBWGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2NO/c1-10-2-4-11(5-3-10)12(17)16-8-6-13(14,15)7-9-16/h2,4-5,10H,3,6-9H2,1H3.
What are the key properties of (4,4-difluoropiperidin-1-yl)-(4-methylcyclohexa-1,5-dien-1-yl)methanone?
(4,4-difluoropiperidin-1-yl)-(4-methylcyclohexa-1,5-dien-1-yl)methanone has a molecular weight of 241.28 g/mol, XLogP of 2.77, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-difluoropiperidin-1-yl)-(4-methylcyclohexa-1,5-dien-1-yl)methanone is sourced from PubChem (CID 70224442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).