2-(3,4-difluorophenyl)-4-(oxan-2-yloxy)butanenitrile

C15H17F2NO2 — CID 22452627

IUPAC2-(3,4-difluorophenyl)-4-(oxan-2-yloxy)butanenitrile
SMILESN#CC(CCOC1CCCCO1)c1ccc(F)c(F)c1
InChIInChI=1S/C15H17F2NO2/c16-13-5-4-11(9-14(13)17)12(10-18)6-8-20-15-3-1-2-7-19-15/h4-5,9,12,15H,1-3,6-8H2
InChIKeyRUOAFZDDSAIMMX-UHFFFAOYSA-N
MW281.30 g/mol
LogP3.51
Rot. Bonds5

About 2-(3,4-difluorophenyl)-4-(oxan-2-yloxy)butanenitrile

2-(3,4-difluorophenyl)-4-(oxan-2-yloxy)butanenitrile (PubChem CID 22452627) has the molecular formula C15H17F2NO2 and a molecular weight of 281.30 g/mol. Its IUPAC name is 2-(3,4-difluorophenyl)-4-(oxan-2-yloxy)butanenitrile.

Molecular Properties

Compound Name2-(3,4-difluorophenyl)-4-(oxan-2-yloxy)butanenitrile
PubChem CID22452627
Molecular FormulaC15H17F2NO2
Molecular Weight281.30 g/mol
Exact Mass281.12
IUPAC Name2-(3,4-difluorophenyl)-4-(oxan-2-yloxy)butanenitrile
SMILESN#CC(CCOC1CCCCO1)c1ccc(F)c(F)c1
InChIInChI=1S/C15H17F2NO2/c16-13-5-4-11(9-14(13)17)12(10-18)6-8-20-15-3-1-2-7-19-15/h4-5,9,12,15H,1-3,6-8H2
InChIKeyRUOAFZDDSAIMMX-UHFFFAOYSA-N
XLogP3.51
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.30
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-(3,4-difluorophenyl)-4-(oxan-2-yloxy)butanenitrile 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 2-(3,4-difluorophenyl)-4-(oxan-2-yloxy)butanenitrile?
The IUPAC name of 2-(3,4-difluorophenyl)-4-(oxan-2-yloxy)butanenitrile (CID 22452627) is 2-(3,4-difluorophenyl)-4-(oxan-2-yloxy)butanenitrile.
What is the SMILES notation for 2-(3,4-difluorophenyl)-4-(oxan-2-yloxy)butanenitrile?
The canonical SMILES for 2-(3,4-difluorophenyl)-4-(oxan-2-yloxy)butanenitrile is N#CC(CCOC1CCCCO1)c1ccc(F)c(F)c1.
What is the InChIKey of 2-(3,4-difluorophenyl)-4-(oxan-2-yloxy)butanenitrile?
The InChIKey is RUOAFZDDSAIMMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F2NO2/c16-13-5-4-11(9-14(13)17)12(10-18)6-8-20-15-3-1-2-7-19-15/h4-5,9,12,15H,1-3,6-8H2.
What are the key properties of 2-(3,4-difluorophenyl)-4-(oxan-2-yloxy)butanenitrile?
2-(3,4-difluorophenyl)-4-(oxan-2-yloxy)butanenitrile has a molecular weight of 281.30 g/mol, XLogP of 3.51, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-difluorophenyl)-4-(oxan-2-yloxy)butanenitrile is sourced from PubChem (CID 22452627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).