2-[4-(difluoromethoxy)phenyl]acetonitrile

C9H7F2NO — CID 2737018

IUPAC2-[4-(difluoromethoxy)phenyl]acetonitrile
SMILESN#CCc1ccc(OC(F)F)cc1
InChIInChI=1S/C9H7F2NO/c10-9(11)13-8-3-1-7(2-4-8)5-6-12/h1-4,9H,5H2
InChIKeyLSFWUQCOTXRZHH-UHFFFAOYSA-N
MW183.16 g/mol
LogP2.35
Rot. Bonds3

About 2-[4-(difluoromethoxy)phenyl]acetonitrile

2-[4-(difluoromethoxy)phenyl]acetonitrile (PubChem CID 2737018) has the molecular formula C9H7F2NO and a molecular weight of 183.16 g/mol. Its IUPAC name is 2-[4-(difluoromethoxy)phenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-(difluoromethoxy)phenyl]acetonitrile
PubChem CID2737018
Molecular FormulaC9H7F2NO
Molecular Weight183.16 g/mol
Exact Mass183.05
IUPAC Name2-[4-(difluoromethoxy)phenyl]acetonitrile
SMILESN#CCc1ccc(OC(F)F)cc1
InChIInChI=1S/C9H7F2NO/c10-9(11)13-8-3-1-7(2-4-8)5-6-12/h1-4,9H,5H2
InChIKeyLSFWUQCOTXRZHH-UHFFFAOYSA-N
XLogP2.35
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.16
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(difluoromethoxy)phenyl]acetonitrile?
The IUPAC name of 2-[4-(difluoromethoxy)phenyl]acetonitrile (CID 2737018) is 2-[4-(difluoromethoxy)phenyl]acetonitrile.
What is the SMILES notation for 2-[4-(difluoromethoxy)phenyl]acetonitrile?
The canonical SMILES for 2-[4-(difluoromethoxy)phenyl]acetonitrile is N#CCc1ccc(OC(F)F)cc1.
What is the InChIKey of 2-[4-(difluoromethoxy)phenyl]acetonitrile?
The InChIKey is LSFWUQCOTXRZHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F2NO/c10-9(11)13-8-3-1-7(2-4-8)5-6-12/h1-4,9H,5H2.
What are the key properties of 2-[4-(difluoromethoxy)phenyl]acetonitrile?
2-[4-(difluoromethoxy)phenyl]acetonitrile has a molecular weight of 183.16 g/mol, XLogP of 2.35, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(difluoromethoxy)phenyl]acetonitrile is sourced from PubChem (CID 2737018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).