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

C6H4ClFO — CID 141115841

IUPAC5-chloro-6-fluorocyclohexa-2,4-dien-1-one
SMILESO=C1C=CC=C(Cl)C1F
InChIInChI=1S/C6H4ClFO/c7-4-2-1-3-5(9)6(4)8/h1-3,6H
InChIKeyMJSQMOTUNYSOKJ-UHFFFAOYSA-N
MW146.55 g/mol
LogP1.59
Rot. Bonds

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

5-chloro-6-fluorocyclohexa-2,4-dien-1-one (PubChem CID 141115841) has the molecular formula C6H4ClFO and a molecular weight of 146.55 g/mol. Its IUPAC name is 5-chloro-6-fluorocyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name5-chloro-6-fluorocyclohexa-2,4-dien-1-one
PubChem CID141115841
Molecular FormulaC6H4ClFO
Molecular Weight146.55 g/mol
Exact Mass145.99
IUPAC Name5-chloro-6-fluorocyclohexa-2,4-dien-1-one
SMILESO=C1C=CC=C(Cl)C1F
InChIInChI=1S/C6H4ClFO/c7-4-2-1-3-5(9)6(4)8/h1-3,6H
InChIKeyMJSQMOTUNYSOKJ-UHFFFAOYSA-N
XLogP1.59
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.55
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

o-Benzoquinone, 3-chloro-
CID 92592
4-Chloro-o-benzoquinone
CID 93145
Chlorocyclohexadienone
CID 18950222
2,6-Dichlorobenzenone
CID 21619474
6-Chlorocyclohexa-2,4-dien-1-one
CID 67322600
4-Fluorocyclohexa-2,4-dien-1-one
CID 15376840
2-Fluorocyclohexa-2,4-dien-1-one
CID 18985424
5-Fluorocyclohexa-2,4-dien-1-one
CID 20205496
3-Fluorocyclohexa-2,4-dien-1-one
CID 68126102
5,6-Difluorocyclohexa-2,4-dien-1-one
CID 69991257
6-Fluorocyclohexa-2,4-dien-1-one
CID 70372650
5-Chloro-2,6-difluorocyclohexa-2,4-dien-1-one
CID 70418647

Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-fluorocyclohexa-2,4-dien-1-one?
The IUPAC name of 5-chloro-6-fluorocyclohexa-2,4-dien-1-one (CID 141115841) is 5-chloro-6-fluorocyclohexa-2,4-dien-1-one.
What is the SMILES notation for 5-chloro-6-fluorocyclohexa-2,4-dien-1-one?
The canonical SMILES for 5-chloro-6-fluorocyclohexa-2,4-dien-1-one is O=C1C=CC=C(Cl)C1F.
What is the InChIKey of 5-chloro-6-fluorocyclohexa-2,4-dien-1-one?
The InChIKey is MJSQMOTUNYSOKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4ClFO/c7-4-2-1-3-5(9)6(4)8/h1-3,6H.
What are the key properties of 5-chloro-6-fluorocyclohexa-2,4-dien-1-one?
5-chloro-6-fluorocyclohexa-2,4-dien-1-one has a molecular weight of 146.55 g/mol, XLogP of 1.59, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-fluorocyclohexa-2,4-dien-1-one is sourced from PubChem (CID 141115841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).