3-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]bicyclo[1.1.1]pentane-1-carbonitrile

C15H11F4NO — CID 171759354

IUPAC3-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]bicyclo[1.1.1]pentane-1-carbonitrile
SMILESN#CC12CC(C(F)(F)C3(c4ccc(F)cc4F)CO3)(C1)C2
InChIInChI=1S/C15H11F4NO/c16-9-1-2-10(11(17)3-9)14(8-21-14)15(18,19)13-4-12(5-13,6-13)7-20/h1-3H,4-6,8H2
InChIKeyYXADDRFLEHOCPK-UHFFFAOYSA-N
MW297.25 g/mol
LogP3.52
Rot. Bonds3

About 3-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]bicyclo[1.1.1]pentane-1-carbonitrile

3-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]bicyclo[1.1.1]pentane-1-carbonitrile (PubChem CID 171759354) has the molecular formula C15H11F4NO and a molecular weight of 297.25 g/mol. Its IUPAC name is 3-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]bicyclo[1.1.1]pentane-1-carbonitrile.

Molecular Properties

Compound Name3-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]bicyclo[1.1.1]pentane-1-carbonitrile
PubChem CID171759354
Molecular FormulaC15H11F4NO
Molecular Weight297.25 g/mol
Exact Mass297.08
IUPAC Name3-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]bicyclo[1.1.1]pentane-1-carbonitrile
SMILESN#CC12CC(C(F)(F)C3(c4ccc(F)cc4F)CO3)(C1)C2
InChIInChI=1S/C15H11F4NO/c16-9-1-2-10(11(17)3-9)14(8-21-14)15(18,19)13-4-12(5-13,6-13)7-20/h1-3H,4-6,8H2
InChIKeyYXADDRFLEHOCPK-UHFFFAOYSA-N
XLogP3.52
TPSA36.32 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.25
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]bicyclo[1.1.1]pentane-1-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]bicyclo[1.1.1]pentane-1-carbonitrile?
The IUPAC name of 3-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]bicyclo[1.1.1]pentane-1-carbonitrile (CID 171759354) is 3-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]bicyclo[1.1.1]pentane-1-carbonitrile.
What is the SMILES notation for 3-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]bicyclo[1.1.1]pentane-1-carbonitrile?
The canonical SMILES for 3-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]bicyclo[1.1.1]pentane-1-carbonitrile is N#CC12CC(C(F)(F)C3(c4ccc(F)cc4F)CO3)(C1)C2.
What is the InChIKey of 3-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]bicyclo[1.1.1]pentane-1-carbonitrile?
The InChIKey is YXADDRFLEHOCPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F4NO/c16-9-1-2-10(11(17)3-9)14(8-21-14)15(18,19)13-4-12(5-13,6-13)7-20/h1-3H,4-6,8H2.
What are the key properties of 3-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]bicyclo[1.1.1]pentane-1-carbonitrile?
3-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]bicyclo[1.1.1]pentane-1-carbonitrile has a molecular weight of 297.25 g/mol, XLogP of 3.52, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]bicyclo[1.1.1]pentane-1-carbonitrile is sourced from PubChem (CID 171759354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).