4-[1-[2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]-5-fluoropyrimidine

C14H11F3N2O — CID 88901387

IUPAC4-[1-[2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]-5-fluoropyrimidine
SMILESCC(c1ncncc1F)C1(c2ccc(F)cc2F)CO1
InChIInChI=1S/C14H11F3N2O/c1-8(13-12(17)5-18-7-19-13)14(6-20-14)10-3-2-9(15)4-11(10)16/h2-5,7-8H,6H2,1H3
InChIKeyVOEFLIVRTWKPMV-UHFFFAOYSA-N
MW280.25 g/mol
LogP2.92
Rot. Bonds3

About 4-[1-[2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]-5-fluoropyrimidine

4-[1-[2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]-5-fluoropyrimidine (PubChem CID 88901387) has the molecular formula C14H11F3N2O and a molecular weight of 280.25 g/mol. Its IUPAC name is 4-[1-[2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]-5-fluoropyrimidine.

Molecular Properties

Compound Name4-[1-[2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]-5-fluoropyrimidine
PubChem CID88901387
Molecular FormulaC14H11F3N2O
Molecular Weight280.25 g/mol
Exact Mass280.08
IUPAC Name4-[1-[2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]-5-fluoropyrimidine
SMILESCC(c1ncncc1F)C1(c2ccc(F)cc2F)CO1
InChIInChI=1S/C14H11F3N2O/c1-8(13-12(17)5-18-7-19-13)14(6-20-14)10-3-2-9(15)4-11(10)16/h2-5,7-8H,6H2,1H3
InChIKeyVOEFLIVRTWKPMV-UHFFFAOYSA-N
XLogP2.92
TPSA38.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.25
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 4-[1-[2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]-5-fluoropyrimidine?
The IUPAC name of 4-[1-[2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]-5-fluoropyrimidine (CID 88901387) is 4-[1-[2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]-5-fluoropyrimidine.
What is the SMILES notation for 4-[1-[2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]-5-fluoropyrimidine?
The canonical SMILES for 4-[1-[2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]-5-fluoropyrimidine is CC(c1ncncc1F)C1(c2ccc(F)cc2F)CO1.
What is the InChIKey of 4-[1-[2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]-5-fluoropyrimidine?
The InChIKey is VOEFLIVRTWKPMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3N2O/c1-8(13-12(17)5-18-7-19-13)14(6-20-14)10-3-2-9(15)4-11(10)16/h2-5,7-8H,6H2,1H3.
What are the key properties of 4-[1-[2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]-5-fluoropyrimidine?
4-[1-[2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]-5-fluoropyrimidine has a molecular weight of 280.25 g/mol, XLogP of 2.92, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]-5-fluoropyrimidine is sourced from PubChem (CID 88901387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).