3-(3-fluorophenyl)cyclohexa-2,4-dien-1-one

C12H9FO — CID 141217171

IUPAC3-(3-fluorophenyl)cyclohexa-2,4-dien-1-one
SMILESO=C1C=C(c2cccc(F)c2)C=CC1
InChIInChI=1S/C12H9FO/c13-11-5-1-3-9(7-11)10-4-2-6-12(14)8-10/h1-5,7-8H,6H2
InChIKeyNZDQYVCKEUOZKT-UHFFFAOYSA-N
MW188.20 g/mol
LogP2.74
Rot. Bonds1

About 3-(3-fluorophenyl)cyclohexa-2,4-dien-1-one

3-(3-fluorophenyl)cyclohexa-2,4-dien-1-one (PubChem CID 141217171) has the molecular formula C12H9FO and a molecular weight of 188.20 g/mol. Its IUPAC name is 3-(3-fluorophenyl)cyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name3-(3-fluorophenyl)cyclohexa-2,4-dien-1-one
PubChem CID141217171
Molecular FormulaC12H9FO
Molecular Weight188.20 g/mol
Exact Mass188.06
IUPAC Name3-(3-fluorophenyl)cyclohexa-2,4-dien-1-one
SMILESO=C1C=C(c2cccc(F)c2)C=CC1
InChIInChI=1S/C12H9FO/c13-11-5-1-3-9(7-11)10-4-2-6-12(14)8-10/h1-5,7-8H,6H2
InChIKeyNZDQYVCKEUOZKT-UHFFFAOYSA-N
XLogP2.74
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.20
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-(3-fluorophenyl)cyclohexa-2,4-dien-1-one?
The IUPAC name of 3-(3-fluorophenyl)cyclohexa-2,4-dien-1-one (CID 141217171) is 3-(3-fluorophenyl)cyclohexa-2,4-dien-1-one.
What is the SMILES notation for 3-(3-fluorophenyl)cyclohexa-2,4-dien-1-one?
The canonical SMILES for 3-(3-fluorophenyl)cyclohexa-2,4-dien-1-one is O=C1C=C(c2cccc(F)c2)C=CC1.
What is the InChIKey of 3-(3-fluorophenyl)cyclohexa-2,4-dien-1-one?
The InChIKey is NZDQYVCKEUOZKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9FO/c13-11-5-1-3-9(7-11)10-4-2-6-12(14)8-10/h1-5,7-8H,6H2.
What are the key properties of 3-(3-fluorophenyl)cyclohexa-2,4-dien-1-one?
3-(3-fluorophenyl)cyclohexa-2,4-dien-1-one has a molecular weight of 188.20 g/mol, XLogP of 2.74, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluorophenyl)cyclohexa-2,4-dien-1-one is sourced from PubChem (CID 141217171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).