1-(2-fluoro-4-propoxyphenyl)prop-2-en-1-one

C12H13FO2 — CID 19101297

IUPAC1-(2-fluoro-4-propoxyphenyl)prop-2-en-1-one
SMILESC=CC(=O)c1ccc(OCCC)cc1F
InChIInChI=1S/C12H13FO2/c1-3-7-15-9-5-6-10(11(13)8-9)12(14)4-2/h4-6,8H,2-3,7H2,1H3
InChIKeyJSYPVRRTQLYMHL-UHFFFAOYSA-N
MW208.23 g/mol
LogP2.98
Rot. Bonds5

About 1-(2-fluoro-4-propoxyphenyl)prop-2-en-1-one

1-(2-fluoro-4-propoxyphenyl)prop-2-en-1-one (PubChem CID 19101297) has the molecular formula C12H13FO2 and a molecular weight of 208.23 g/mol. Its IUPAC name is 1-(2-fluoro-4-propoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(2-fluoro-4-propoxyphenyl)prop-2-en-1-one
PubChem CID19101297
Molecular FormulaC12H13FO2
Molecular Weight208.23 g/mol
Exact Mass208.09
IUPAC Name1-(2-fluoro-4-propoxyphenyl)prop-2-en-1-one
SMILESC=CC(=O)c1ccc(OCCC)cc1F
InChIInChI=1S/C12H13FO2/c1-3-7-15-9-5-6-10(11(13)8-9)12(14)4-2/h4-6,8H,2-3,7H2,1H3
InChIKeyJSYPVRRTQLYMHL-UHFFFAOYSA-N
XLogP2.98
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.23
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-(2-fluoro-4-propoxyphenyl)prop-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 1-(2-fluoro-4-propoxyphenyl)prop-2-en-1-one?
The IUPAC name of 1-(2-fluoro-4-propoxyphenyl)prop-2-en-1-one (CID 19101297) is 1-(2-fluoro-4-propoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for 1-(2-fluoro-4-propoxyphenyl)prop-2-en-1-one?
The canonical SMILES for 1-(2-fluoro-4-propoxyphenyl)prop-2-en-1-one is C=CC(=O)c1ccc(OCCC)cc1F.
What is the InChIKey of 1-(2-fluoro-4-propoxyphenyl)prop-2-en-1-one?
The InChIKey is JSYPVRRTQLYMHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FO2/c1-3-7-15-9-5-6-10(11(13)8-9)12(14)4-2/h4-6,8H,2-3,7H2,1H3.
What are the key properties of 1-(2-fluoro-4-propoxyphenyl)prop-2-en-1-one?
1-(2-fluoro-4-propoxyphenyl)prop-2-en-1-one has a molecular weight of 208.23 g/mol, XLogP of 2.98, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluoro-4-propoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 19101297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).