4-(difluoromethoxy)benzonitrile

C8H5F2NO — CID 2736990

IUPAC4-(difluoromethoxy)benzonitrile
SMILESN#Cc1ccc(OC(F)F)cc1
InChIInChI=1S/C8H5F2NO/c9-8(10)12-7-3-1-6(5-11)2-4-7/h1-4,8H
InChIKeyOGMOYCCCAFJQKI-UHFFFAOYSA-N
MW169.13 g/mol
LogP2.16
Rot. Bonds2

About 4-(difluoromethoxy)benzonitrile

4-(difluoromethoxy)benzonitrile (PubChem CID 2736990) has the molecular formula C8H5F2NO and a molecular weight of 169.13 g/mol. Its IUPAC name is 4-(difluoromethoxy)benzonitrile.

Molecular Properties

Compound Name4-(difluoromethoxy)benzonitrile
PubChem CID2736990
Molecular FormulaC8H5F2NO
Molecular Weight169.13 g/mol
Exact Mass169.03
IUPAC Name4-(difluoromethoxy)benzonitrile
SMILESN#Cc1ccc(OC(F)F)cc1
InChIInChI=1S/C8H5F2NO/c9-8(10)12-7-3-1-6(5-11)2-4-7/h1-4,8H
InChIKeyOGMOYCCCAFJQKI-UHFFFAOYSA-N
XLogP2.16
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.13
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethoxy)benzonitrile?
The IUPAC name of 4-(difluoromethoxy)benzonitrile (CID 2736990) is 4-(difluoromethoxy)benzonitrile.
What is the SMILES notation for 4-(difluoromethoxy)benzonitrile?
The canonical SMILES for 4-(difluoromethoxy)benzonitrile is N#Cc1ccc(OC(F)F)cc1.
What is the InChIKey of 4-(difluoromethoxy)benzonitrile?
The InChIKey is OGMOYCCCAFJQKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F2NO/c9-8(10)12-7-3-1-6(5-11)2-4-7/h1-4,8H.
What are the key properties of 4-(difluoromethoxy)benzonitrile?
4-(difluoromethoxy)benzonitrile has a molecular weight of 169.13 g/mol, XLogP of 2.16, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethoxy)benzonitrile is sourced from PubChem (CID 2736990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).