2-chloro-1-[(1R)-6,6-difluorocyclohexa-2,4-dien-1-yl]ethanone

C8H7ClF2O — CID 97303738

IUPAC2-chloro-1-[(1R)-6,6-difluorocyclohexa-2,4-dien-1-yl]ethanone
SMILESO=C(CCl)[C@H]1C=CC=CC1(F)F
InChIInChI=1S/C8H7ClF2O/c9-5-7(12)6-3-1-2-4-8(6,10)11/h1-4,6H,5H2/t6-/m1/s1
InChIKeySPMZIZFQQQMPEB-ZCFIWIBFSA-N
MW192.59 g/mol
LogP2.17
Rot. Bonds2

About 2-chloro-1-[(1R)-6,6-difluorocyclohexa-2,4-dien-1-yl]ethanone

2-chloro-1-[(1R)-6,6-difluorocyclohexa-2,4-dien-1-yl]ethanone (PubChem CID 97303738) has the molecular formula C8H7ClF2O and a molecular weight of 192.59 g/mol. Its IUPAC name is 2-chloro-1-[(1R)-6,6-difluorocyclohexa-2,4-dien-1-yl]ethanone.

Molecular Properties

Compound Name2-chloro-1-[(1R)-6,6-difluorocyclohexa-2,4-dien-1-yl]ethanone
PubChem CID97303738
Molecular FormulaC8H7ClF2O
Molecular Weight192.59 g/mol
Exact Mass192.02
IUPAC Name2-chloro-1-[(1R)-6,6-difluorocyclohexa-2,4-dien-1-yl]ethanone
SMILESO=C(CCl)[C@H]1C=CC=CC1(F)F
InChIInChI=1S/C8H7ClF2O/c9-5-7(12)6-3-1-2-4-8(6,10)11/h1-4,6H,5H2/t6-/m1/s1
InChIKeySPMZIZFQQQMPEB-ZCFIWIBFSA-N
XLogP2.17
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.59
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

6,6-difluorocyclohexa-2,4-diene-1-carboxamide
CID 150573434
methyl 6,6-difluorocyclohexa-2,4-diene-1-carboxylate
CID 150388160
6-fluoro-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carbonyl chloride
CID 87240103
6-fluoro-6-methylcyclohexa-2,4-diene-1-carboxylic acid
CID 67238037
1-(6-hydroxy-6-methylcyclohexa-2,4-dien-1-yl)propan-1-one
CID 157098442
2-[(1S)-6,6-difluorocyclohexa-2,4-dien-1-yl]ethanol
CID 141411641
6,6-dimethylcyclohexa-2,4-diene-1-carbonyl chloride
CID 19367926
5,5,6-trifluorocyclohexa-1,3-diene
CID 22125476
6-fluoro-6-nitrocyclohexa-2,4-diene-1-carboxylic acid
CID 87391076
6-methyl-6-propanoylcyclohexa-2,4-diene-1-carboxylic acid
CID 149363120
6,6-difluorocyclohexa-2,4-diene-1-thiol
CID 151883715
6-bromo-5,5-difluorocyclohexa-1,3-diene
CID 154291804

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[(1R)-6,6-difluorocyclohexa-2,4-dien-1-yl]ethanone?
The IUPAC name of 2-chloro-1-[(1R)-6,6-difluorocyclohexa-2,4-dien-1-yl]ethanone (CID 97303738) is 2-chloro-1-[(1R)-6,6-difluorocyclohexa-2,4-dien-1-yl]ethanone.
What is the SMILES notation for 2-chloro-1-[(1R)-6,6-difluorocyclohexa-2,4-dien-1-yl]ethanone?
The canonical SMILES for 2-chloro-1-[(1R)-6,6-difluorocyclohexa-2,4-dien-1-yl]ethanone is O=C(CCl)[C@H]1C=CC=CC1(F)F.
What is the InChIKey of 2-chloro-1-[(1R)-6,6-difluorocyclohexa-2,4-dien-1-yl]ethanone?
The InChIKey is SPMZIZFQQQMPEB-ZCFIWIBFSA-N. The full InChI is InChI=1S/C8H7ClF2O/c9-5-7(12)6-3-1-2-4-8(6,10)11/h1-4,6H,5H2/t6-/m1/s1.
What are the key properties of 2-chloro-1-[(1R)-6,6-difluorocyclohexa-2,4-dien-1-yl]ethanone?
2-chloro-1-[(1R)-6,6-difluorocyclohexa-2,4-dien-1-yl]ethanone has a molecular weight of 192.59 g/mol, XLogP of 2.17, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[(1R)-6,6-difluorocyclohexa-2,4-dien-1-yl]ethanone is sourced from PubChem (CID 97303738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).