2-[2-(difluoromethoxy)-5-fluorophenyl]acetonitrile

C9H6F3NO — CID 118808935

IUPAC2-[2-(difluoromethoxy)-5-fluorophenyl]acetonitrile
SMILESN#CCc1cc(F)ccc1OC(F)F
InChIInChI=1S/C9H6F3NO/c10-7-1-2-8(14-9(11)12)6(5-7)3-4-13/h1-2,5,9H,3H2
InChIKeyCHORSYLHUPOWRO-UHFFFAOYSA-N
MW201.15 g/mol
LogP2.49
Rot. Bonds3

About 2-[2-(difluoromethoxy)-5-fluorophenyl]acetonitrile

2-[2-(difluoromethoxy)-5-fluorophenyl]acetonitrile (PubChem CID 118808935) has the molecular formula C9H6F3NO and a molecular weight of 201.15 g/mol. Its IUPAC name is 2-[2-(difluoromethoxy)-5-fluorophenyl]acetonitrile.

Molecular Properties

Compound Name2-[2-(difluoromethoxy)-5-fluorophenyl]acetonitrile
PubChem CID118808935
Molecular FormulaC9H6F3NO
Molecular Weight201.15 g/mol
Exact Mass201.04
IUPAC Name2-[2-(difluoromethoxy)-5-fluorophenyl]acetonitrile
SMILESN#CCc1cc(F)ccc1OC(F)F
InChIInChI=1S/C9H6F3NO/c10-7-1-2-8(14-9(11)12)6(5-7)3-4-13/h1-2,5,9H,3H2
InChIKeyCHORSYLHUPOWRO-UHFFFAOYSA-N
XLogP2.49
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.15
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(difluoromethoxy)-5-fluorophenyl]acetonitrile?
The IUPAC name of 2-[2-(difluoromethoxy)-5-fluorophenyl]acetonitrile (CID 118808935) is 2-[2-(difluoromethoxy)-5-fluorophenyl]acetonitrile.
What is the SMILES notation for 2-[2-(difluoromethoxy)-5-fluorophenyl]acetonitrile?
The canonical SMILES for 2-[2-(difluoromethoxy)-5-fluorophenyl]acetonitrile is N#CCc1cc(F)ccc1OC(F)F.
What is the InChIKey of 2-[2-(difluoromethoxy)-5-fluorophenyl]acetonitrile?
The InChIKey is CHORSYLHUPOWRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F3NO/c10-7-1-2-8(14-9(11)12)6(5-7)3-4-13/h1-2,5,9H,3H2.
What are the key properties of 2-[2-(difluoromethoxy)-5-fluorophenyl]acetonitrile?
2-[2-(difluoromethoxy)-5-fluorophenyl]acetonitrile has a molecular weight of 201.15 g/mol, XLogP of 2.49, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(difluoromethoxy)-5-fluorophenyl]acetonitrile is sourced from PubChem (CID 118808935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).