2-fluoro-1-(oxan-4-yl)prop-2-en-1-one

C8H11FO2 — CID 155236797

IUPAC2-fluoro-1-(oxan-4-yl)prop-2-en-1-one
SMILESC=C(F)C(=O)C1CCOCC1
InChIInChI=1S/C8H11FO2/c1-6(9)8(10)7-2-4-11-5-3-7/h7H,1-5H2
InChIKeySFYKICVFEAAESU-UHFFFAOYSA-N
MW158.17 g/mol
LogP1.47
Rot. Bonds2

About 2-fluoro-1-(oxan-4-yl)prop-2-en-1-one

2-fluoro-1-(oxan-4-yl)prop-2-en-1-one (PubChem CID 155236797) has the molecular formula C8H11FO2 and a molecular weight of 158.17 g/mol. Its IUPAC name is 2-fluoro-1-(oxan-4-yl)prop-2-en-1-one.

Molecular Properties

Compound Name2-fluoro-1-(oxan-4-yl)prop-2-en-1-one
PubChem CID155236797
Molecular FormulaC8H11FO2
Molecular Weight158.17 g/mol
Exact Mass158.07
IUPAC Name2-fluoro-1-(oxan-4-yl)prop-2-en-1-one
SMILESC=C(F)C(=O)C1CCOCC1
InChIInChI=1S/C8H11FO2/c1-6(9)8(10)7-2-4-11-5-3-7/h7H,1-5H2
InChIKeySFYKICVFEAAESU-UHFFFAOYSA-N
XLogP1.47
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.17
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-1-(oxan-4-yl)prop-2-en-1-one?
The IUPAC name of 2-fluoro-1-(oxan-4-yl)prop-2-en-1-one (CID 155236797) is 2-fluoro-1-(oxan-4-yl)prop-2-en-1-one.
What is the SMILES notation for 2-fluoro-1-(oxan-4-yl)prop-2-en-1-one?
The canonical SMILES for 2-fluoro-1-(oxan-4-yl)prop-2-en-1-one is C=C(F)C(=O)C1CCOCC1.
What is the InChIKey of 2-fluoro-1-(oxan-4-yl)prop-2-en-1-one?
The InChIKey is SFYKICVFEAAESU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11FO2/c1-6(9)8(10)7-2-4-11-5-3-7/h7H,1-5H2.
What are the key properties of 2-fluoro-1-(oxan-4-yl)prop-2-en-1-one?
2-fluoro-1-(oxan-4-yl)prop-2-en-1-one has a molecular weight of 158.17 g/mol, XLogP of 1.47, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-1-(oxan-4-yl)prop-2-en-1-one is sourced from PubChem (CID 155236797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).