1-[3-fluoro-4-(oxiran-2-yl)phenyl]propan-1-one

C11H11FO2 — CID 88953650

IUPAC1-[3-fluoro-4-(oxiran-2-yl)phenyl]propan-1-one
SMILESCCC(=O)c1ccc(C2CO2)c(F)c1
InChIInChI=1S/C11H11FO2/c1-2-10(13)7-3-4-8(9(12)5-7)11-6-14-11/h3-5,11H,2,6H2,1H3
InChIKeyNFOKUXWHWDACBA-UHFFFAOYSA-N
MW194.20 g/mol
LogP2.49
Rot. Bonds3

About 1-[3-fluoro-4-(oxiran-2-yl)phenyl]propan-1-one

1-[3-fluoro-4-(oxiran-2-yl)phenyl]propan-1-one (PubChem CID 88953650) has the molecular formula C11H11FO2 and a molecular weight of 194.20 g/mol. Its IUPAC name is 1-[3-fluoro-4-(oxiran-2-yl)phenyl]propan-1-one.

Molecular Properties

Compound Name1-[3-fluoro-4-(oxiran-2-yl)phenyl]propan-1-one
PubChem CID88953650
Molecular FormulaC11H11FO2
Molecular Weight194.20 g/mol
Exact Mass194.07
IUPAC Name1-[3-fluoro-4-(oxiran-2-yl)phenyl]propan-1-one
SMILESCCC(=O)c1ccc(C2CO2)c(F)c1
InChIInChI=1S/C11H11FO2/c1-2-10(13)7-3-4-8(9(12)5-7)11-6-14-11/h3-5,11H,2,6H2,1H3
InChIKeyNFOKUXWHWDACBA-UHFFFAOYSA-N
XLogP2.49
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.20
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-4-(oxiran-2-yl)phenyl]propan-1-one?
The IUPAC name of 1-[3-fluoro-4-(oxiran-2-yl)phenyl]propan-1-one (CID 88953650) is 1-[3-fluoro-4-(oxiran-2-yl)phenyl]propan-1-one.
What is the SMILES notation for 1-[3-fluoro-4-(oxiran-2-yl)phenyl]propan-1-one?
The canonical SMILES for 1-[3-fluoro-4-(oxiran-2-yl)phenyl]propan-1-one is CCC(=O)c1ccc(C2CO2)c(F)c1.
What is the InChIKey of 1-[3-fluoro-4-(oxiran-2-yl)phenyl]propan-1-one?
The InChIKey is NFOKUXWHWDACBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FO2/c1-2-10(13)7-3-4-8(9(12)5-7)11-6-14-11/h3-5,11H,2,6H2,1H3.
What are the key properties of 1-[3-fluoro-4-(oxiran-2-yl)phenyl]propan-1-one?
1-[3-fluoro-4-(oxiran-2-yl)phenyl]propan-1-one has a molecular weight of 194.20 g/mol, XLogP of 2.49, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-4-(oxiran-2-yl)phenyl]propan-1-one is sourced from PubChem (CID 88953650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).