3-(2-ethoxy-3-fluoro-4-pyridinyl)-5,5-dimethylcyclohex-2-en-1-one

C15H18FNO2 — CID 114270468

IUPAC3-(2-ethoxy-3-fluoro-4-pyridinyl)-5,5-dimethylcyclohex-2-en-1-one
SMILESCCOc1nccc(C2=CC(=O)CC(C)(C)C2)c1F
InChIInChI=1S/C15H18FNO2/c1-4-19-14-13(16)12(5-6-17-14)10-7-11(18)9-15(2,3)8-10/h5-7H,4,8-9H2,1-3H3
InChIKeyKDASATPTTCLDNN-UHFFFAOYSA-N
MW263.31 g/mol
LogP3.39
Rot. Bonds3

About 3-(2-ethoxy-3-fluoro-4-pyridinyl)-5,5-dimethylcyclohex-2-en-1-one

3-(2-ethoxy-3-fluoro-4-pyridinyl)-5,5-dimethylcyclohex-2-en-1-one (PubChem CID 114270468) has the molecular formula C15H18FNO2 and a molecular weight of 263.31 g/mol. Its IUPAC name is 3-(2-ethoxy-3-fluoro-4-pyridinyl)-5,5-dimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3-(2-ethoxy-3-fluoro-4-pyridinyl)-5,5-dimethylcyclohex-2-en-1-one
PubChem CID114270468
Molecular FormulaC15H18FNO2
Molecular Weight263.31 g/mol
Exact Mass263.13
IUPAC Name3-(2-ethoxy-3-fluoro-4-pyridinyl)-5,5-dimethylcyclohex-2-en-1-one
SMILESCCOc1nccc(C2=CC(=O)CC(C)(C)C2)c1F
InChIInChI=1S/C15H18FNO2/c1-4-19-14-13(16)12(5-6-17-14)10-7-11(18)9-15(2,3)8-10/h5-7H,4,8-9H2,1-3H3
InChIKeyKDASATPTTCLDNN-UHFFFAOYSA-N
XLogP3.39
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.31
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-(2-ethoxy-3-fluoro-4-pyridinyl)-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-(2-ethoxy-3-fluoro-4-pyridinyl)-5,5-dimethylcyclohex-2-en-1-one?
The IUPAC name of 3-(2-ethoxy-3-fluoro-4-pyridinyl)-5,5-dimethylcyclohex-2-en-1-one (CID 114270468) is 3-(2-ethoxy-3-fluoro-4-pyridinyl)-5,5-dimethylcyclohex-2-en-1-one.
What is the SMILES notation for 3-(2-ethoxy-3-fluoro-4-pyridinyl)-5,5-dimethylcyclohex-2-en-1-one?
The canonical SMILES for 3-(2-ethoxy-3-fluoro-4-pyridinyl)-5,5-dimethylcyclohex-2-en-1-one is CCOc1nccc(C2=CC(=O)CC(C)(C)C2)c1F.
What is the InChIKey of 3-(2-ethoxy-3-fluoro-4-pyridinyl)-5,5-dimethylcyclohex-2-en-1-one?
The InChIKey is KDASATPTTCLDNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FNO2/c1-4-19-14-13(16)12(5-6-17-14)10-7-11(18)9-15(2,3)8-10/h5-7H,4,8-9H2,1-3H3.
What are the key properties of 3-(2-ethoxy-3-fluoro-4-pyridinyl)-5,5-dimethylcyclohex-2-en-1-one?
3-(2-ethoxy-3-fluoro-4-pyridinyl)-5,5-dimethylcyclohex-2-en-1-one has a molecular weight of 263.31 g/mol, XLogP of 3.39, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethoxy-3-fluoro-4-pyridinyl)-5,5-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 114270468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).