5-fluoro-6-methyl-3-phenylcyclohexa-2,4-dien-1-one

C13H11FO — CID 146557825

IUPAC5-fluoro-6-methyl-3-phenylcyclohexa-2,4-dien-1-one
SMILESCC1C(=O)C=C(c2ccccc2)C=C1F
InChIInChI=1S/C13H11FO/c1-9-12(14)7-11(8-13(9)15)10-5-3-2-4-6-10/h2-9H,1H3
InChIKeyKEFORSBFPZSVPH-UHFFFAOYSA-N
MW202.23 g/mol
LogP3.14
Rot. Bonds1

About 5-fluoro-6-methyl-3-phenylcyclohexa-2,4-dien-1-one

5-fluoro-6-methyl-3-phenylcyclohexa-2,4-dien-1-one (PubChem CID 146557825) has the molecular formula C13H11FO and a molecular weight of 202.23 g/mol. Its IUPAC name is 5-fluoro-6-methyl-3-phenylcyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name5-fluoro-6-methyl-3-phenylcyclohexa-2,4-dien-1-one
PubChem CID146557825
Molecular FormulaC13H11FO
Molecular Weight202.23 g/mol
Exact Mass202.08
IUPAC Name5-fluoro-6-methyl-3-phenylcyclohexa-2,4-dien-1-one
SMILESCC1C(=O)C=C(c2ccccc2)C=C1F
InChIInChI=1S/C13H11FO/c1-9-12(14)7-11(8-13(9)15)10-5-3-2-4-6-10/h2-9H,1H3
InChIKeyKEFORSBFPZSVPH-UHFFFAOYSA-N
XLogP3.14
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.23
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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7-methyl-2,4-diphenylbicyclo[4.1.0]hepta-2,4-diene
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5-methyl-1,3-diphenylcyclohexa-1,3-diene
CID 154531936
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CID 57352211
CID 57352211

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-6-methyl-3-phenylcyclohexa-2,4-dien-1-one?
The IUPAC name of 5-fluoro-6-methyl-3-phenylcyclohexa-2,4-dien-1-one (CID 146557825) is 5-fluoro-6-methyl-3-phenylcyclohexa-2,4-dien-1-one.
What is the SMILES notation for 5-fluoro-6-methyl-3-phenylcyclohexa-2,4-dien-1-one?
The canonical SMILES for 5-fluoro-6-methyl-3-phenylcyclohexa-2,4-dien-1-one is CC1C(=O)C=C(c2ccccc2)C=C1F.
What is the InChIKey of 5-fluoro-6-methyl-3-phenylcyclohexa-2,4-dien-1-one?
The InChIKey is KEFORSBFPZSVPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FO/c1-9-12(14)7-11(8-13(9)15)10-5-3-2-4-6-10/h2-9H,1H3.
What are the key properties of 5-fluoro-6-methyl-3-phenylcyclohexa-2,4-dien-1-one?
5-fluoro-6-methyl-3-phenylcyclohexa-2,4-dien-1-one has a molecular weight of 202.23 g/mol, XLogP of 3.14, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-6-methyl-3-phenylcyclohexa-2,4-dien-1-one is sourced from PubChem (CID 146557825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).