1-(3,6-difluorocyclohexa-2,4-dien-1-yl)ethanone

C8H8F2O — CID 163586256

IUPAC1-(3,6-difluorocyclohexa-2,4-dien-1-yl)ethanone
SMILESCC(=O)C1C=C(F)C=CC1F
InChIInChI=1S/C8H8F2O/c1-5(11)7-4-6(9)2-3-8(7)10/h2-4,7-8H,1H3
InChIKeyGLSSIKBHAZTLHY-UHFFFAOYSA-N
MW158.15 g/mol
LogP1.95
Rot. Bonds1

About 1-(3,6-difluorocyclohexa-2,4-dien-1-yl)ethanone

1-(3,6-difluorocyclohexa-2,4-dien-1-yl)ethanone (PubChem CID 163586256) has the molecular formula C8H8F2O and a molecular weight of 158.15 g/mol. Its IUPAC name is 1-(3,6-difluorocyclohexa-2,4-dien-1-yl)ethanone.

Molecular Properties

Compound Name1-(3,6-difluorocyclohexa-2,4-dien-1-yl)ethanone
PubChem CID163586256
Molecular FormulaC8H8F2O
Molecular Weight158.15 g/mol
Exact Mass158.05
IUPAC Name1-(3,6-difluorocyclohexa-2,4-dien-1-yl)ethanone
SMILESCC(=O)C1C=C(F)C=CC1F
InChIInChI=1S/C8H8F2O/c1-5(11)7-4-6(9)2-3-8(7)10/h2-4,7-8H,1H3
InChIKeyGLSSIKBHAZTLHY-UHFFFAOYSA-N
XLogP1.95
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.15
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 1-(3,6-difluorocyclohexa-2,4-dien-1-yl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3,4,6-triacetylcyclohexa-2,4-dien-1-yl)ethanone
CID 163919126
1-[(1R,4S)-4-acetylcyclobut-2-en-1-yl]ethanone
CID 45085524
1-(4,6-difluoro-6-hydroxycyclohexa-2,4-dien-1-yl)ethanone
CID 70396095
ethane;2-fluoro-5,6-dimethylcyclohexa-1,3-diene
CID 144993516
1-(6-ethyl-3-methylcyclohexa-2,4-dien-1-yl)ethanone
CID 146332066
methyl 4-fluoro-3-hydroxycyclohexa-1,5-diene-1-carboxylate
CID 58566474
(E)-1-(4-fluoro-6-methylcyclohexa-2,4-dien-1-yl)-2-methylbut-2-en-1-amine
CID 143371488
5-fluoro-2,6-dimethylcyclohexa-1,3-diene
CID 89049672
1,3-difluoro-6-methylcyclohexa-2,4-diene-1-carboxylic acid
CID 174830568
3-acetyl-2,3-dihydrofuran-2-carbaldehyde
CID 174487637
5-(chloromethyl)-2-fluoro-6-methylcyclohexa-1,3-diene
CID 141133416
2,5-difluoro-2H-pyridin-1-ium 1-oxide
CID 158867463

Frequently Asked Questions

What is the IUPAC name of 1-(3,6-difluorocyclohexa-2,4-dien-1-yl)ethanone?
The IUPAC name of 1-(3,6-difluorocyclohexa-2,4-dien-1-yl)ethanone (CID 163586256) is 1-(3,6-difluorocyclohexa-2,4-dien-1-yl)ethanone.
What is the SMILES notation for 1-(3,6-difluorocyclohexa-2,4-dien-1-yl)ethanone?
The canonical SMILES for 1-(3,6-difluorocyclohexa-2,4-dien-1-yl)ethanone is CC(=O)C1C=C(F)C=CC1F.
What is the InChIKey of 1-(3,6-difluorocyclohexa-2,4-dien-1-yl)ethanone?
The InChIKey is GLSSIKBHAZTLHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F2O/c1-5(11)7-4-6(9)2-3-8(7)10/h2-4,7-8H,1H3.
What are the key properties of 1-(3,6-difluorocyclohexa-2,4-dien-1-yl)ethanone?
1-(3,6-difluorocyclohexa-2,4-dien-1-yl)ethanone has a molecular weight of 158.15 g/mol, XLogP of 1.95, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,6-difluorocyclohexa-2,4-dien-1-yl)ethanone is sourced from PubChem (CID 163586256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).