5-chloro-2,6-difluorocyclohexa-2,4-dien-1-one

C6H3ClF2O — CID 70418647

IUPAC5-chloro-2,6-difluorocyclohexa-2,4-dien-1-one
SMILESO=C1C(F)=CC=C(Cl)C1F
InChIInChI=1S/C6H3ClF2O/c7-3-1-2-4(8)6(10)5(3)9/h1-2,5H
InChIKeyNWMACTLAWPRHIL-UHFFFAOYSA-N
MW164.54 g/mol
LogP1.88
Rot. Bonds

About 5-chloro-2,6-difluorocyclohexa-2,4-dien-1-one

5-chloro-2,6-difluorocyclohexa-2,4-dien-1-one (PubChem CID 70418647) has the molecular formula C6H3ClF2O and a molecular weight of 164.54 g/mol. Its IUPAC name is 5-chloro-2,6-difluorocyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name5-chloro-2,6-difluorocyclohexa-2,4-dien-1-one
PubChem CID70418647
Molecular FormulaC6H3ClF2O
Molecular Weight164.54 g/mol
Exact Mass163.98
IUPAC Name5-chloro-2,6-difluorocyclohexa-2,4-dien-1-one
SMILESO=C1C(F)=CC=C(Cl)C1F
InChIInChI=1S/C6H3ClF2O/c7-3-1-2-4(8)6(10)5(3)9/h1-2,5H
InChIKeyNWMACTLAWPRHIL-UHFFFAOYSA-N
XLogP1.88
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.54
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2,6-difluorocyclohexa-2,4-dien-1-one?
The IUPAC name of 5-chloro-2,6-difluorocyclohexa-2,4-dien-1-one (CID 70418647) is 5-chloro-2,6-difluorocyclohexa-2,4-dien-1-one.
What is the SMILES notation for 5-chloro-2,6-difluorocyclohexa-2,4-dien-1-one?
The canonical SMILES for 5-chloro-2,6-difluorocyclohexa-2,4-dien-1-one is O=C1C(F)=CC=C(Cl)C1F.
What is the InChIKey of 5-chloro-2,6-difluorocyclohexa-2,4-dien-1-one?
The InChIKey is NWMACTLAWPRHIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3ClF2O/c7-3-1-2-4(8)6(10)5(3)9/h1-2,5H.
What are the key properties of 5-chloro-2,6-difluorocyclohexa-2,4-dien-1-one?
5-chloro-2,6-difluorocyclohexa-2,4-dien-1-one has a molecular weight of 164.54 g/mol, XLogP of 1.88, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2,6-difluorocyclohexa-2,4-dien-1-one is sourced from PubChem (CID 70418647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).