2-[4-(difluoromethoxy)-3,5-difluorophenyl]acetonitrile

C9H5F4NO — CID 18627186

IUPAC2-[4-(difluoromethoxy)-3,5-difluorophenyl]acetonitrile
SMILESN#CCc1cc(F)c(OC(F)F)c(F)c1
InChIInChI=1S/C9H5F4NO/c10-6-3-5(1-2-14)4-7(11)8(6)15-9(12)13/h3-4,9H,1H2
InChIKeyGGKZJTLSXZOAID-UHFFFAOYSA-N
MW219.14 g/mol
LogP2.63
Rot. Bonds3

About 2-[4-(difluoromethoxy)-3,5-difluorophenyl]acetonitrile

2-[4-(difluoromethoxy)-3,5-difluorophenyl]acetonitrile (PubChem CID 18627186) has the molecular formula C9H5F4NO and a molecular weight of 219.14 g/mol. Its IUPAC name is 2-[4-(difluoromethoxy)-3,5-difluorophenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-(difluoromethoxy)-3,5-difluorophenyl]acetonitrile
PubChem CID18627186
Molecular FormulaC9H5F4NO
Molecular Weight219.14 g/mol
Exact Mass219.03
IUPAC Name2-[4-(difluoromethoxy)-3,5-difluorophenyl]acetonitrile
SMILESN#CCc1cc(F)c(OC(F)F)c(F)c1
InChIInChI=1S/C9H5F4NO/c10-6-3-5(1-2-14)4-7(11)8(6)15-9(12)13/h3-4,9H,1H2
InChIKeyGGKZJTLSXZOAID-UHFFFAOYSA-N
XLogP2.63
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.14
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(difluoromethoxy)-3,5-difluorophenyl]acetonitrile?
The IUPAC name of 2-[4-(difluoromethoxy)-3,5-difluorophenyl]acetonitrile (CID 18627186) is 2-[4-(difluoromethoxy)-3,5-difluorophenyl]acetonitrile.
What is the SMILES notation for 2-[4-(difluoromethoxy)-3,5-difluorophenyl]acetonitrile?
The canonical SMILES for 2-[4-(difluoromethoxy)-3,5-difluorophenyl]acetonitrile is N#CCc1cc(F)c(OC(F)F)c(F)c1.
What is the InChIKey of 2-[4-(difluoromethoxy)-3,5-difluorophenyl]acetonitrile?
The InChIKey is GGKZJTLSXZOAID-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F4NO/c10-6-3-5(1-2-14)4-7(11)8(6)15-9(12)13/h3-4,9H,1H2.
What are the key properties of 2-[4-(difluoromethoxy)-3,5-difluorophenyl]acetonitrile?
2-[4-(difluoromethoxy)-3,5-difluorophenyl]acetonitrile has a molecular weight of 219.14 g/mol, XLogP of 2.63, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(difluoromethoxy)-3,5-difluorophenyl]acetonitrile is sourced from PubChem (CID 18627186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).