2-fluoro-6-(2,2,2-trifluoroethoxy)benzonitrile

C9H5F4NO — CID 2737528

IUPAC2-fluoro-6-(2,2,2-trifluoroethoxy)benzonitrile
SMILESN#Cc1c(F)cccc1OCC(F)(F)F
InChIInChI=1S/C9H5F4NO/c10-7-2-1-3-8(6(7)4-14)15-5-9(11,12)13/h1-3H,5H2
InChIKeyKPUXDDKZMLVAEI-UHFFFAOYSA-N
MW219.14 g/mol
LogP2.64
Rot. Bonds2

About 2-fluoro-6-(2,2,2-trifluoroethoxy)benzonitrile

2-fluoro-6-(2,2,2-trifluoroethoxy)benzonitrile (PubChem CID 2737528) has the molecular formula C9H5F4NO and a molecular weight of 219.14 g/mol. Its IUPAC name is 2-fluoro-6-(2,2,2-trifluoroethoxy)benzonitrile.

Molecular Properties

Compound Name2-fluoro-6-(2,2,2-trifluoroethoxy)benzonitrile
PubChem CID2737528
Molecular FormulaC9H5F4NO
Molecular Weight219.14 g/mol
Exact Mass219.03
IUPAC Name2-fluoro-6-(2,2,2-trifluoroethoxy)benzonitrile
SMILESN#Cc1c(F)cccc1OCC(F)(F)F
InChIInChI=1S/C9H5F4NO/c10-7-2-1-3-8(6(7)4-14)15-5-9(11,12)13/h1-3H,5H2
InChIKeyKPUXDDKZMLVAEI-UHFFFAOYSA-N
XLogP2.64
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.14
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-(2,2,2-trifluoroethoxy)benzonitrile?
The IUPAC name of 2-fluoro-6-(2,2,2-trifluoroethoxy)benzonitrile (CID 2737528) is 2-fluoro-6-(2,2,2-trifluoroethoxy)benzonitrile.
What is the SMILES notation for 2-fluoro-6-(2,2,2-trifluoroethoxy)benzonitrile?
The canonical SMILES for 2-fluoro-6-(2,2,2-trifluoroethoxy)benzonitrile is N#Cc1c(F)cccc1OCC(F)(F)F.
What is the InChIKey of 2-fluoro-6-(2,2,2-trifluoroethoxy)benzonitrile?
The InChIKey is KPUXDDKZMLVAEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F4NO/c10-7-2-1-3-8(6(7)4-14)15-5-9(11,12)13/h1-3H,5H2.
What are the key properties of 2-fluoro-6-(2,2,2-trifluoroethoxy)benzonitrile?
2-fluoro-6-(2,2,2-trifluoroethoxy)benzonitrile has a molecular weight of 219.14 g/mol, XLogP of 2.64, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-(2,2,2-trifluoroethoxy)benzonitrile is sourced from PubChem (CID 2737528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).