2,6-difluoro-3-(2,2,2-trifluoroacetyl)benzonitrile

C9H2F5NO — CID 83410573

IUPAC2,6-difluoro-3-(2,2,2-trifluoroacetyl)benzonitrile
SMILESN#Cc1c(F)ccc(C(=O)C(F)(F)F)c1F
InChIInChI=1S/C9H2F5NO/c10-6-2-1-4(7(11)5(6)3-15)8(16)9(12,13)14/h1-2H
InChIKeyVKFIUNRQXQZVII-UHFFFAOYSA-N
MW235.11 g/mol
LogP2.58
Rot. Bonds1

About 2,6-difluoro-3-(2,2,2-trifluoroacetyl)benzonitrile

2,6-difluoro-3-(2,2,2-trifluoroacetyl)benzonitrile (PubChem CID 83410573) has the molecular formula C9H2F5NO and a molecular weight of 235.11 g/mol. Its IUPAC name is 2,6-difluoro-3-(2,2,2-trifluoroacetyl)benzonitrile.

Molecular Properties

Compound Name2,6-difluoro-3-(2,2,2-trifluoroacetyl)benzonitrile
PubChem CID83410573
Molecular FormulaC9H2F5NO
Molecular Weight235.11 g/mol
Exact Mass235.01
IUPAC Name2,6-difluoro-3-(2,2,2-trifluoroacetyl)benzonitrile
SMILESN#Cc1c(F)ccc(C(=O)C(F)(F)F)c1F
InChIInChI=1S/C9H2F5NO/c10-6-2-1-4(7(11)5(6)3-15)8(16)9(12,13)14/h1-2H
InChIKeyVKFIUNRQXQZVII-UHFFFAOYSA-N
XLogP2.58
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.11
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-3-(2,2,2-trifluoroacetyl)benzonitrile?
The IUPAC name of 2,6-difluoro-3-(2,2,2-trifluoroacetyl)benzonitrile (CID 83410573) is 2,6-difluoro-3-(2,2,2-trifluoroacetyl)benzonitrile.
What is the SMILES notation for 2,6-difluoro-3-(2,2,2-trifluoroacetyl)benzonitrile?
The canonical SMILES for 2,6-difluoro-3-(2,2,2-trifluoroacetyl)benzonitrile is N#Cc1c(F)ccc(C(=O)C(F)(F)F)c1F.
What is the InChIKey of 2,6-difluoro-3-(2,2,2-trifluoroacetyl)benzonitrile?
The InChIKey is VKFIUNRQXQZVII-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H2F5NO/c10-6-2-1-4(7(11)5(6)3-15)8(16)9(12,13)14/h1-2H.
What are the key properties of 2,6-difluoro-3-(2,2,2-trifluoroacetyl)benzonitrile?
2,6-difluoro-3-(2,2,2-trifluoroacetyl)benzonitrile has a molecular weight of 235.11 g/mol, XLogP of 2.58, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-3-(2,2,2-trifluoroacetyl)benzonitrile is sourced from PubChem (CID 83410573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).