1-(4,5-difluorocyclohexa-1,3-dien-1-yl)ethanone

C8H8F2O — CID 89073510

IUPAC1-(4,5-difluorocyclohexa-1,3-dien-1-yl)ethanone
SMILESCC(=O)C1=CC=C(F)C(F)C1
InChIInChI=1S/C8H8F2O/c1-5(11)6-2-3-7(9)8(10)4-6/h2-3,8H,4H2,1H3
InChIKeyNMOHZJSBZQJXDO-UHFFFAOYSA-N
MW158.15 g/mol
LogP2.10
Rot. Bonds1

About 1-(4,5-difluorocyclohexa-1,3-dien-1-yl)ethanone

1-(4,5-difluorocyclohexa-1,3-dien-1-yl)ethanone (PubChem CID 89073510) has the molecular formula C8H8F2O and a molecular weight of 158.15 g/mol. Its IUPAC name is 1-(4,5-difluorocyclohexa-1,3-dien-1-yl)ethanone.

Molecular Properties

Compound Name1-(4,5-difluorocyclohexa-1,3-dien-1-yl)ethanone
PubChem CID89073510
Molecular FormulaC8H8F2O
Molecular Weight158.15 g/mol
Exact Mass158.05
IUPAC Name1-(4,5-difluorocyclohexa-1,3-dien-1-yl)ethanone
SMILESCC(=O)C1=CC=C(F)C(F)C1
InChIInChI=1S/C8H8F2O/c1-5(11)6-2-3-7(9)8(10)4-6/h2-3,8H,4H2,1H3
InChIKeyNMOHZJSBZQJXDO-UHFFFAOYSA-N
XLogP2.10
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 ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(4,5-difluorocyclohexa-1,3-dien-1-yl)ethanone?
The IUPAC name of 1-(4,5-difluorocyclohexa-1,3-dien-1-yl)ethanone (CID 89073510) is 1-(4,5-difluorocyclohexa-1,3-dien-1-yl)ethanone.
What is the SMILES notation for 1-(4,5-difluorocyclohexa-1,3-dien-1-yl)ethanone?
The canonical SMILES for 1-(4,5-difluorocyclohexa-1,3-dien-1-yl)ethanone is CC(=O)C1=CC=C(F)C(F)C1.
What is the InChIKey of 1-(4,5-difluorocyclohexa-1,3-dien-1-yl)ethanone?
The InChIKey is NMOHZJSBZQJXDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F2O/c1-5(11)6-2-3-7(9)8(10)4-6/h2-3,8H,4H2,1H3.
What are the key properties of 1-(4,5-difluorocyclohexa-1,3-dien-1-yl)ethanone?
1-(4,5-difluorocyclohexa-1,3-dien-1-yl)ethanone has a molecular weight of 158.15 g/mol, XLogP of 2.10, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,5-difluorocyclohexa-1,3-dien-1-yl)ethanone is sourced from PubChem (CID 89073510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).