2-[4-(2,2-difluoroethoxy)phenyl]propanenitrile

C11H11F2NO — CID 84781478

IUPAC2-[4-(2,2-difluoroethoxy)phenyl]propanenitrile
SMILESCC(C#N)c1ccc(OCC(F)F)cc1
InChIInChI=1S/C11H11F2NO/c1-8(6-14)9-2-4-10(5-3-9)15-7-11(12)13/h2-5,8,11H,7H2,1H3
InChIKeyMSRMFBOBFDFLLH-UHFFFAOYSA-N
MW211.21 g/mol
LogP2.96
Rot. Bonds4

About 2-[4-(2,2-difluoroethoxy)phenyl]propanenitrile

2-[4-(2,2-difluoroethoxy)phenyl]propanenitrile (PubChem CID 84781478) has the molecular formula C11H11F2NO and a molecular weight of 211.21 g/mol. Its IUPAC name is 2-[4-(2,2-difluoroethoxy)phenyl]propanenitrile.

Molecular Properties

Compound Name2-[4-(2,2-difluoroethoxy)phenyl]propanenitrile
PubChem CID84781478
Molecular FormulaC11H11F2NO
Molecular Weight211.21 g/mol
Exact Mass211.08
IUPAC Name2-[4-(2,2-difluoroethoxy)phenyl]propanenitrile
SMILESCC(C#N)c1ccc(OCC(F)F)cc1
InChIInChI=1S/C11H11F2NO/c1-8(6-14)9-2-4-10(5-3-9)15-7-11(12)13/h2-5,8,11H,7H2,1H3
InChIKeyMSRMFBOBFDFLLH-UHFFFAOYSA-N
XLogP2.96
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.21
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,2-difluoroethoxy)phenyl]propanenitrile?
The IUPAC name of 2-[4-(2,2-difluoroethoxy)phenyl]propanenitrile (CID 84781478) is 2-[4-(2,2-difluoroethoxy)phenyl]propanenitrile.
What is the SMILES notation for 2-[4-(2,2-difluoroethoxy)phenyl]propanenitrile?
The canonical SMILES for 2-[4-(2,2-difluoroethoxy)phenyl]propanenitrile is CC(C#N)c1ccc(OCC(F)F)cc1.
What is the InChIKey of 2-[4-(2,2-difluoroethoxy)phenyl]propanenitrile?
The InChIKey is MSRMFBOBFDFLLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F2NO/c1-8(6-14)9-2-4-10(5-3-9)15-7-11(12)13/h2-5,8,11H,7H2,1H3.
What are the key properties of 2-[4-(2,2-difluoroethoxy)phenyl]propanenitrile?
2-[4-(2,2-difluoroethoxy)phenyl]propanenitrile has a molecular weight of 211.21 g/mol, XLogP of 2.96, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,2-difluoroethoxy)phenyl]propanenitrile is sourced from PubChem (CID 84781478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).