1-(5-chloro-6,6-difluorocyclohexa-2,4-dien-1-yl)ethanone

C8H7ClF2O — CID 151337388

IUPAC1-(5-chloro-6,6-difluorocyclohexa-2,4-dien-1-yl)ethanone
SMILESCC(=O)C1C=CC=C(Cl)C1(F)F
InChIInChI=1S/C8H7ClF2O/c1-5(12)6-3-2-4-7(9)8(6,10)11/h2-4,6H,1H3
InChIKeyOJSJDKLSKWTKHB-UHFFFAOYSA-N
MW192.59 g/mol
LogP2.52
Rot. Bonds1

About 1-(5-chloro-6,6-difluorocyclohexa-2,4-dien-1-yl)ethanone

1-(5-chloro-6,6-difluorocyclohexa-2,4-dien-1-yl)ethanone (PubChem CID 151337388) has the molecular formula C8H7ClF2O and a molecular weight of 192.59 g/mol. Its IUPAC name is 1-(5-chloro-6,6-difluorocyclohexa-2,4-dien-1-yl)ethanone.

Molecular Properties

Compound Name1-(5-chloro-6,6-difluorocyclohexa-2,4-dien-1-yl)ethanone
PubChem CID151337388
Molecular FormulaC8H7ClF2O
Molecular Weight192.59 g/mol
Exact Mass192.02
IUPAC Name1-(5-chloro-6,6-difluorocyclohexa-2,4-dien-1-yl)ethanone
SMILESCC(=O)C1C=CC=C(Cl)C1(F)F
InChIInChI=1S/C8H7ClF2O/c1-5(12)6-3-2-4-7(9)8(6,10)11/h2-4,6H,1H3
InChIKeyOJSJDKLSKWTKHB-UHFFFAOYSA-N
XLogP2.52
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.59
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-6,6-difluorocyclohexa-2,4-dien-1-yl)ethanone?
The IUPAC name of 1-(5-chloro-6,6-difluorocyclohexa-2,4-dien-1-yl)ethanone (CID 151337388) is 1-(5-chloro-6,6-difluorocyclohexa-2,4-dien-1-yl)ethanone.
What is the SMILES notation for 1-(5-chloro-6,6-difluorocyclohexa-2,4-dien-1-yl)ethanone?
The canonical SMILES for 1-(5-chloro-6,6-difluorocyclohexa-2,4-dien-1-yl)ethanone is CC(=O)C1C=CC=C(Cl)C1(F)F.
What is the InChIKey of 1-(5-chloro-6,6-difluorocyclohexa-2,4-dien-1-yl)ethanone?
The InChIKey is OJSJDKLSKWTKHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClF2O/c1-5(12)6-3-2-4-7(9)8(6,10)11/h2-4,6H,1H3.
What are the key properties of 1-(5-chloro-6,6-difluorocyclohexa-2,4-dien-1-yl)ethanone?
1-(5-chloro-6,6-difluorocyclohexa-2,4-dien-1-yl)ethanone has a molecular weight of 192.59 g/mol, XLogP of 2.52, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-6,6-difluorocyclohexa-2,4-dien-1-yl)ethanone is sourced from PubChem (CID 151337388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).