1-(4-fluorocyclohexa-1,3-dien-1-yl)ethanone

C8H9FO — CID 89016419

IUPAC1-(4-fluorocyclohexa-1,3-dien-1-yl)ethanone
SMILESCC(=O)C1=CC=C(F)CC1
InChIInChI=1S/C8H9FO/c1-6(10)7-2-4-8(9)5-3-7/h2,4H,3,5H2,1H3
InChIKeyAAIMZHXKUAFEKF-UHFFFAOYSA-N
MW140.16 g/mol
LogP2.15
Rot. Bonds1

About 1-(4-fluorocyclohexa-1,3-dien-1-yl)ethanone

1-(4-fluorocyclohexa-1,3-dien-1-yl)ethanone (PubChem CID 89016419) has the molecular formula C8H9FO and a molecular weight of 140.16 g/mol. Its IUPAC name is 1-(4-fluorocyclohexa-1,3-dien-1-yl)ethanone.

Molecular Properties

Compound Name1-(4-fluorocyclohexa-1,3-dien-1-yl)ethanone
PubChem CID89016419
Molecular FormulaC8H9FO
Molecular Weight140.16 g/mol
Exact Mass140.06
IUPAC Name1-(4-fluorocyclohexa-1,3-dien-1-yl)ethanone
SMILESCC(=O)C1=CC=C(F)CC1
InChIInChI=1S/C8H9FO/c1-6(10)7-2-4-8(9)5-3-7/h2,4H,3,5H2,1H3
InChIKeyAAIMZHXKUAFEKF-UHFFFAOYSA-N
XLogP2.15
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.16
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorocyclohexa-1,3-dien-1-yl)ethanone?
The IUPAC name of 1-(4-fluorocyclohexa-1,3-dien-1-yl)ethanone (CID 89016419) is 1-(4-fluorocyclohexa-1,3-dien-1-yl)ethanone.
What is the SMILES notation for 1-(4-fluorocyclohexa-1,3-dien-1-yl)ethanone?
The canonical SMILES for 1-(4-fluorocyclohexa-1,3-dien-1-yl)ethanone is CC(=O)C1=CC=C(F)CC1.
What is the InChIKey of 1-(4-fluorocyclohexa-1,3-dien-1-yl)ethanone?
The InChIKey is AAIMZHXKUAFEKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9FO/c1-6(10)7-2-4-8(9)5-3-7/h2,4H,3,5H2,1H3.
What are the key properties of 1-(4-fluorocyclohexa-1,3-dien-1-yl)ethanone?
1-(4-fluorocyclohexa-1,3-dien-1-yl)ethanone has a molecular weight of 140.16 g/mol, XLogP of 2.15, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorocyclohexa-1,3-dien-1-yl)ethanone is sourced from PubChem (CID 89016419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).