3-[(E)-2-(2-fluorophenyl)ethenyl]-5,5-dimethylcyclohex-2-en-1-one

C16H17FO — CID 151206601

IUPAC3-[(E)-2-(2-fluorophenyl)ethenyl]-5,5-dimethylcyclohex-2-en-1-one
SMILESCC1(C)CC(=O)C=C(/C=C/c2ccccc2F)C1
InChIInChI=1S/C16H17FO/c1-16(2)10-12(9-14(18)11-16)7-8-13-5-3-4-6-15(13)17/h3-9H,10-11H2,1-2H3/b8-7+
InChIKeyNJKAJPZKWJZYEZ-BQYQJAHWSA-N
MW244.31 g/mol
LogP4.15
Rot. Bonds2

About 3-[(E)-2-(2-fluorophenyl)ethenyl]-5,5-dimethylcyclohex-2-en-1-one

3-[(E)-2-(2-fluorophenyl)ethenyl]-5,5-dimethylcyclohex-2-en-1-one (PubChem CID 151206601) has the molecular formula C16H17FO and a molecular weight of 244.31 g/mol. Its IUPAC name is 3-[(E)-2-(2-fluorophenyl)ethenyl]-5,5-dimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3-[(E)-2-(2-fluorophenyl)ethenyl]-5,5-dimethylcyclohex-2-en-1-one
PubChem CID151206601
Molecular FormulaC16H17FO
Molecular Weight244.31 g/mol
Exact Mass244.13
IUPAC Name3-[(E)-2-(2-fluorophenyl)ethenyl]-5,5-dimethylcyclohex-2-en-1-one
SMILESCC1(C)CC(=O)C=C(/C=C/c2ccccc2F)C1
InChIInChI=1S/C16H17FO/c1-16(2)10-12(9-14(18)11-16)7-8-13-5-3-4-6-15(13)17/h3-9H,10-11H2,1-2H3/b8-7+
InChIKeyNJKAJPZKWJZYEZ-BQYQJAHWSA-N
XLogP4.15
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.31
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 3-[(E)-2-(2-fluorophenyl)ethenyl]-5,5-dimethylcyclohex-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2-(2-fluorophenyl)ethenyl]-5,5-dimethylcyclohex-2-en-1-one?
The IUPAC name of 3-[(E)-2-(2-fluorophenyl)ethenyl]-5,5-dimethylcyclohex-2-en-1-one (CID 151206601) is 3-[(E)-2-(2-fluorophenyl)ethenyl]-5,5-dimethylcyclohex-2-en-1-one.
What is the SMILES notation for 3-[(E)-2-(2-fluorophenyl)ethenyl]-5,5-dimethylcyclohex-2-en-1-one?
The canonical SMILES for 3-[(E)-2-(2-fluorophenyl)ethenyl]-5,5-dimethylcyclohex-2-en-1-one is CC1(C)CC(=O)C=C(/C=C/c2ccccc2F)C1.
What is the InChIKey of 3-[(E)-2-(2-fluorophenyl)ethenyl]-5,5-dimethylcyclohex-2-en-1-one?
The InChIKey is NJKAJPZKWJZYEZ-BQYQJAHWSA-N. The full InChI is InChI=1S/C16H17FO/c1-16(2)10-12(9-14(18)11-16)7-8-13-5-3-4-6-15(13)17/h3-9H,10-11H2,1-2H3/b8-7+.
What are the key properties of 3-[(E)-2-(2-fluorophenyl)ethenyl]-5,5-dimethylcyclohex-2-en-1-one?
3-[(E)-2-(2-fluorophenyl)ethenyl]-5,5-dimethylcyclohex-2-en-1-one has a molecular weight of 244.31 g/mol, XLogP of 4.15, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-2-(2-fluorophenyl)ethenyl]-5,5-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 151206601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).