3-(3-fluoro-4-hydroxyphenyl)prop-1-en-1-one

C9H7FO2 — CID 90805004

IUPAC3-(3-fluoro-4-hydroxyphenyl)prop-1-en-1-one
SMILESO=C=CCc1ccc(O)c(F)c1
InChIInChI=1S/C9H7FO2/c10-8-6-7(2-1-5-11)3-4-9(8)12/h1,3-4,6,12H,2H2
InChIKeyLOMRXXWWTGPCTL-UHFFFAOYSA-N
MW166.15 g/mol
LogP1.46
Rot. Bonds2

About 3-(3-fluoro-4-hydroxyphenyl)prop-1-en-1-one

3-(3-fluoro-4-hydroxyphenyl)prop-1-en-1-one (PubChem CID 90805004) has the molecular formula C9H7FO2 and a molecular weight of 166.15 g/mol. Its IUPAC name is 3-(3-fluoro-4-hydroxyphenyl)prop-1-en-1-one.

Molecular Properties

Compound Name3-(3-fluoro-4-hydroxyphenyl)prop-1-en-1-one
PubChem CID90805004
Molecular FormulaC9H7FO2
Molecular Weight166.15 g/mol
Exact Mass166.04
IUPAC Name3-(3-fluoro-4-hydroxyphenyl)prop-1-en-1-one
SMILESO=C=CCc1ccc(O)c(F)c1
InChIInChI=1S/C9H7FO2/c10-8-6-7(2-1-5-11)3-4-9(8)12/h1,3-4,6,12H,2H2
InChIKeyLOMRXXWWTGPCTL-UHFFFAOYSA-N
XLogP1.46
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.15
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-fluoro-4-hydroxyphenyl)prop-1-en-1-one?
The IUPAC name of 3-(3-fluoro-4-hydroxyphenyl)prop-1-en-1-one (CID 90805004) is 3-(3-fluoro-4-hydroxyphenyl)prop-1-en-1-one.
What is the SMILES notation for 3-(3-fluoro-4-hydroxyphenyl)prop-1-en-1-one?
The canonical SMILES for 3-(3-fluoro-4-hydroxyphenyl)prop-1-en-1-one is O=C=CCc1ccc(O)c(F)c1.
What is the InChIKey of 3-(3-fluoro-4-hydroxyphenyl)prop-1-en-1-one?
The InChIKey is LOMRXXWWTGPCTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7FO2/c10-8-6-7(2-1-5-11)3-4-9(8)12/h1,3-4,6,12H,2H2.
What are the key properties of 3-(3-fluoro-4-hydroxyphenyl)prop-1-en-1-one?
3-(3-fluoro-4-hydroxyphenyl)prop-1-en-1-one has a molecular weight of 166.15 g/mol, XLogP of 1.46, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluoro-4-hydroxyphenyl)prop-1-en-1-one is sourced from PubChem (CID 90805004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).