3-fluoro-4-(2,2,2-trifluoroethoxy)benzonitrile

C9H5F4NO — CID 14774191

IUPAC3-fluoro-4-(2,2,2-trifluoroethoxy)benzonitrile
SMILESN#Cc1ccc(OCC(F)(F)F)c(F)c1
InChIInChI=1S/C9H5F4NO/c10-7-3-6(4-14)1-2-8(7)15-5-9(11,12)13/h1-3H,5H2
InChIKeyWARKARGXQLVSEZ-UHFFFAOYSA-N
MW219.14 g/mol
LogP2.64
Rot. Bonds2

About 3-fluoro-4-(2,2,2-trifluoroethoxy)benzonitrile

3-fluoro-4-(2,2,2-trifluoroethoxy)benzonitrile (PubChem CID 14774191) has the molecular formula C9H5F4NO and a molecular weight of 219.14 g/mol. Its IUPAC name is 3-fluoro-4-(2,2,2-trifluoroethoxy)benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-(2,2,2-trifluoroethoxy)benzonitrile
PubChem CID14774191
Molecular FormulaC9H5F4NO
Molecular Weight219.14 g/mol
Exact Mass219.03
IUPAC Name3-fluoro-4-(2,2,2-trifluoroethoxy)benzonitrile
SMILESN#Cc1ccc(OCC(F)(F)F)c(F)c1
InChIInChI=1S/C9H5F4NO/c10-7-3-6(4-14)1-2-8(7)15-5-9(11,12)13/h1-3H,5H2
InChIKeyWARKARGXQLVSEZ-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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Related Compounds

4-(2-bromo-3,3,3-trifluoropropoxy)-3-fluorobenzonitrile
CID 107670354
4-[2-(4-cyanophenoxy)ethoxy]-3-fluorobenzonitrile
CID 103792210
3-fluoro-4-(2-methylprop-2-enoxy)benzonitrile
CID 103793496
3-fluoro-4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)benzonitrile
CID 102722144
4-(9-bromononoxy)-3-fluorobenzonitrile
CID 107670352
3-fluoro-4-(2-methylbutoxy)benzonitrile
CID 103792131
3-fluoro-4-nonoxybenzonitrile
CID 107670423
4-[(E)-3-chloroprop-2-enoxy]-3-fluorobenzonitrile
CID 103793506
4-[[3-tert-butyl-5-[(4-cyano-2-fluorophenoxy)methyl]phenyl]methoxy]-3-fluorobenzonitrile
CID 156508177
4-(4-cyano-4-methylpentoxy)-3-fluorobenzonitrile
CID 103793542
4-(2-cyclohexyl-2-oxoethoxy)-3-fluorobenzonitrile
CID 103793502
[2-[(4-cyano-2-fluorophenoxy)methyl]-3-fluoroprop-2-enyl] carbamate
CID 175410754

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(2,2,2-trifluoroethoxy)benzonitrile?
The IUPAC name of 3-fluoro-4-(2,2,2-trifluoroethoxy)benzonitrile (CID 14774191) is 3-fluoro-4-(2,2,2-trifluoroethoxy)benzonitrile.
What is the SMILES notation for 3-fluoro-4-(2,2,2-trifluoroethoxy)benzonitrile?
The canonical SMILES for 3-fluoro-4-(2,2,2-trifluoroethoxy)benzonitrile is N#Cc1ccc(OCC(F)(F)F)c(F)c1.
What is the InChIKey of 3-fluoro-4-(2,2,2-trifluoroethoxy)benzonitrile?
The InChIKey is WARKARGXQLVSEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F4NO/c10-7-3-6(4-14)1-2-8(7)15-5-9(11,12)13/h1-3H,5H2.
What are the key properties of 3-fluoro-4-(2,2,2-trifluoroethoxy)benzonitrile?
3-fluoro-4-(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 3-fluoro-4-(2,2,2-trifluoroethoxy)benzonitrile is sourced from PubChem (CID 14774191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).