2-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]pyrimidine

C13H8F4N2O — CID 10517142

IUPAC2-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]pyrimidine
SMILESFc1ccc(C2(C(F)(F)c3ncccn3)CO2)c(F)c1
InChIInChI=1S/C13H8F4N2O/c14-8-2-3-9(10(15)6-8)12(7-20-12)13(16,17)11-18-4-1-5-19-11/h1-6H,7H2
InChIKeyBIUYFGLDPBWBBX-UHFFFAOYSA-N
MW284.21 g/mol
LogP2.77
Rot. Bonds3

About 2-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]pyrimidine

2-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]pyrimidine (PubChem CID 10517142) has the molecular formula C13H8F4N2O and a molecular weight of 284.21 g/mol. Its IUPAC name is 2-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]pyrimidine.

Molecular Properties

Compound Name2-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]pyrimidine
PubChem CID10517142
Molecular FormulaC13H8F4N2O
Molecular Weight284.21 g/mol
Exact Mass284.06
IUPAC Name2-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]pyrimidine
SMILESFc1ccc(C2(C(F)(F)c3ncccn3)CO2)c(F)c1
InChIInChI=1S/C13H8F4N2O/c14-8-2-3-9(10(15)6-8)12(7-20-12)13(16,17)11-18-4-1-5-19-11/h1-6H,7H2
InChIKeyBIUYFGLDPBWBBX-UHFFFAOYSA-N
XLogP2.77
TPSA38.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.21
LogP ≤ 52.77
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 2-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]pyrimidine?
The IUPAC name of 2-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]pyrimidine (CID 10517142) is 2-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]pyrimidine.
What is the SMILES notation for 2-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]pyrimidine?
The canonical SMILES for 2-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]pyrimidine is Fc1ccc(C2(C(F)(F)c3ncccn3)CO2)c(F)c1.
What is the InChIKey of 2-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]pyrimidine?
The InChIKey is BIUYFGLDPBWBBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F4N2O/c14-8-2-3-9(10(15)6-8)12(7-20-12)13(16,17)11-18-4-1-5-19-11/h1-6H,7H2.
What are the key properties of 2-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]pyrimidine?
2-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]pyrimidine has a molecular weight of 284.21 g/mol, XLogP of 2.77, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]pyrimidine is sourced from PubChem (CID 10517142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).