1-(2-fluoro-4,4-dimethylcyclohexa-1,5-dien-1-yl)ethanone

C10H13FO — CID 163616462

IUPAC1-(2-fluoro-4,4-dimethylcyclohexa-1,5-dien-1-yl)ethanone
SMILESCC(=O)C1=C(F)CC(C)(C)C=C1
InChIInChI=1S/C10H13FO/c1-7(12)8-4-5-10(2,3)6-9(8)11/h4-5H,6H2,1-3H3
InChIKeyHKKQNMBHOSNEME-UHFFFAOYSA-N
MW168.21 g/mol
LogP2.79
Rot. Bonds1

About 1-(2-fluoro-4,4-dimethylcyclohexa-1,5-dien-1-yl)ethanone

1-(2-fluoro-4,4-dimethylcyclohexa-1,5-dien-1-yl)ethanone (PubChem CID 163616462) has the molecular formula C10H13FO and a molecular weight of 168.21 g/mol. Its IUPAC name is 1-(2-fluoro-4,4-dimethylcyclohexa-1,5-dien-1-yl)ethanone.

Molecular Properties

Compound Name1-(2-fluoro-4,4-dimethylcyclohexa-1,5-dien-1-yl)ethanone
PubChem CID163616462
Molecular FormulaC10H13FO
Molecular Weight168.21 g/mol
Exact Mass168.10
IUPAC Name1-(2-fluoro-4,4-dimethylcyclohexa-1,5-dien-1-yl)ethanone
SMILESCC(=O)C1=C(F)CC(C)(C)C=C1
InChIInChI=1S/C10H13FO/c1-7(12)8-4-5-10(2,3)6-9(8)11/h4-5H,6H2,1-3H3
InChIKeyHKKQNMBHOSNEME-UHFFFAOYSA-N
XLogP2.79
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.21
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(2-fluoro-4,4-dimethylcyclohexa-1,5-dien-1-yl)ethanone?
The IUPAC name of 1-(2-fluoro-4,4-dimethylcyclohexa-1,5-dien-1-yl)ethanone (CID 163616462) is 1-(2-fluoro-4,4-dimethylcyclohexa-1,5-dien-1-yl)ethanone.
What is the SMILES notation for 1-(2-fluoro-4,4-dimethylcyclohexa-1,5-dien-1-yl)ethanone?
The canonical SMILES for 1-(2-fluoro-4,4-dimethylcyclohexa-1,5-dien-1-yl)ethanone is CC(=O)C1=C(F)CC(C)(C)C=C1.
What is the InChIKey of 1-(2-fluoro-4,4-dimethylcyclohexa-1,5-dien-1-yl)ethanone?
The InChIKey is HKKQNMBHOSNEME-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13FO/c1-7(12)8-4-5-10(2,3)6-9(8)11/h4-5H,6H2,1-3H3.
What are the key properties of 1-(2-fluoro-4,4-dimethylcyclohexa-1,5-dien-1-yl)ethanone?
1-(2-fluoro-4,4-dimethylcyclohexa-1,5-dien-1-yl)ethanone has a molecular weight of 168.21 g/mol, XLogP of 2.79, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluoro-4,4-dimethylcyclohexa-1,5-dien-1-yl)ethanone is sourced from PubChem (CID 163616462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).