(6R)-4-chloro-6-fluoro-5,6-dimethylcyclohexa-2,4-dien-1-one

C8H8ClFO — CID 71526900

IUPAC(6R)-4-chloro-6-fluoro-5,6-dimethylcyclohexa-2,4-dien-1-one
SMILESCC1=C(Cl)C=CC(=O)[C@]1(C)F
InChIInChI=1S/C8H8ClFO/c1-5-6(9)3-4-7(11)8(5,2)10/h3-4H,1-2H3/t8-/m1/s1
InChIKeyCYPZYPXKAQAKOM-MRVPVSSYSA-N
MW174.60 g/mol
LogP2.37
Rot. Bonds

About (6R)-4-chloro-6-fluoro-5,6-dimethylcyclohexa-2,4-dien-1-one

(6R)-4-chloro-6-fluoro-5,6-dimethylcyclohexa-2,4-dien-1-one (PubChem CID 71526900) has the molecular formula C8H8ClFO and a molecular weight of 174.60 g/mol. Its IUPAC name is (6R)-4-chloro-6-fluoro-5,6-dimethylcyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name(6R)-4-chloro-6-fluoro-5,6-dimethylcyclohexa-2,4-dien-1-one
PubChem CID71526900
Molecular FormulaC8H8ClFO
Molecular Weight174.60 g/mol
Exact Mass174.02
IUPAC Name(6R)-4-chloro-6-fluoro-5,6-dimethylcyclohexa-2,4-dien-1-one
SMILESCC1=C(Cl)C=CC(=O)[C@]1(C)F
InChIInChI=1S/C8H8ClFO/c1-5-6(9)3-4-7(11)8(5,2)10/h3-4H,1-2H3/t8-/m1/s1
InChIKeyCYPZYPXKAQAKOM-MRVPVSSYSA-N
XLogP2.37
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.60
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (6R)-4-chloro-6-fluoro-5,6-dimethylcyclohexa-2,4-dien-1-one?
The IUPAC name of (6R)-4-chloro-6-fluoro-5,6-dimethylcyclohexa-2,4-dien-1-one (CID 71526900) is (6R)-4-chloro-6-fluoro-5,6-dimethylcyclohexa-2,4-dien-1-one.
What is the SMILES notation for (6R)-4-chloro-6-fluoro-5,6-dimethylcyclohexa-2,4-dien-1-one?
The canonical SMILES for (6R)-4-chloro-6-fluoro-5,6-dimethylcyclohexa-2,4-dien-1-one is CC1=C(Cl)C=CC(=O)[C@]1(C)F.
What is the InChIKey of (6R)-4-chloro-6-fluoro-5,6-dimethylcyclohexa-2,4-dien-1-one?
The InChIKey is CYPZYPXKAQAKOM-MRVPVSSYSA-N. The full InChI is InChI=1S/C8H8ClFO/c1-5-6(9)3-4-7(11)8(5,2)10/h3-4H,1-2H3/t8-/m1/s1.
What are the key properties of (6R)-4-chloro-6-fluoro-5,6-dimethylcyclohexa-2,4-dien-1-one?
(6R)-4-chloro-6-fluoro-5,6-dimethylcyclohexa-2,4-dien-1-one has a molecular weight of 174.60 g/mol, XLogP of 2.37, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-4-chloro-6-fluoro-5,6-dimethylcyclohexa-2,4-dien-1-one is sourced from PubChem (CID 71526900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).