5-chloro-2-(2,2,2-trifluoroethoxy)benzonitrile

C9H5ClF3NO — CID 19075161

IUPAC5-chloro-2-(2,2,2-trifluoroethoxy)benzonitrile
SMILESN#Cc1cc(Cl)ccc1OCC(F)(F)F
InChIInChI=1S/C9H5ClF3NO/c10-7-1-2-8(6(3-7)4-14)15-5-9(11,12)13/h1-3H,5H2
InChIKeyOECCDDSFWRRZFB-UHFFFAOYSA-N
MW235.59 g/mol
LogP3.15
Rot. Bonds2

About 5-chloro-2-(2,2,2-trifluoroethoxy)benzonitrile

5-chloro-2-(2,2,2-trifluoroethoxy)benzonitrile (PubChem CID 19075161) has the molecular formula C9H5ClF3NO and a molecular weight of 235.59 g/mol. Its IUPAC name is 5-chloro-2-(2,2,2-trifluoroethoxy)benzonitrile.

Molecular Properties

Compound Name5-chloro-2-(2,2,2-trifluoroethoxy)benzonitrile
PubChem CID19075161
Molecular FormulaC9H5ClF3NO
Molecular Weight235.59 g/mol
Exact Mass235.00
IUPAC Name5-chloro-2-(2,2,2-trifluoroethoxy)benzonitrile
SMILESN#Cc1cc(Cl)ccc1OCC(F)(F)F
InChIInChI=1S/C9H5ClF3NO/c10-7-1-2-8(6(3-7)4-14)15-5-9(11,12)13/h1-3H,5H2
InChIKeyOECCDDSFWRRZFB-UHFFFAOYSA-N
XLogP3.15
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.59
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(2,2,2-trifluoroethoxy)benzonitrile?
The IUPAC name of 5-chloro-2-(2,2,2-trifluoroethoxy)benzonitrile (CID 19075161) is 5-chloro-2-(2,2,2-trifluoroethoxy)benzonitrile.
What is the SMILES notation for 5-chloro-2-(2,2,2-trifluoroethoxy)benzonitrile?
The canonical SMILES for 5-chloro-2-(2,2,2-trifluoroethoxy)benzonitrile is N#Cc1cc(Cl)ccc1OCC(F)(F)F.
What is the InChIKey of 5-chloro-2-(2,2,2-trifluoroethoxy)benzonitrile?
The InChIKey is OECCDDSFWRRZFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClF3NO/c10-7-1-2-8(6(3-7)4-14)15-5-9(11,12)13/h1-3H,5H2.
What are the key properties of 5-chloro-2-(2,2,2-trifluoroethoxy)benzonitrile?
5-chloro-2-(2,2,2-trifluoroethoxy)benzonitrile has a molecular weight of 235.59 g/mol, XLogP of 3.15, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(2,2,2-trifluoroethoxy)benzonitrile is sourced from PubChem (CID 19075161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).