2-[2-chloro-5-(trifluoromethyl)phenoxy]acetonitrile

C9H5ClF3NO — CID 68767197

IUPAC2-[2-chloro-5-(trifluoromethyl)phenoxy]acetonitrile
SMILESN#CCOc1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C9H5ClF3NO/c10-7-2-1-6(9(11,12)13)5-8(7)15-4-3-14/h1-2,5H,4H2
InChIKeySQXADAJMZVSGBR-UHFFFAOYSA-N
MW235.59 g/mol
LogP3.26
Rot. Bonds2

About 2-[2-chloro-5-(trifluoromethyl)phenoxy]acetonitrile

2-[2-chloro-5-(trifluoromethyl)phenoxy]acetonitrile (PubChem CID 68767197) has the molecular formula C9H5ClF3NO and a molecular weight of 235.59 g/mol. Its IUPAC name is 2-[2-chloro-5-(trifluoromethyl)phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[2-chloro-5-(trifluoromethyl)phenoxy]acetonitrile
PubChem CID68767197
Molecular FormulaC9H5ClF3NO
Molecular Weight235.59 g/mol
Exact Mass235.00
IUPAC Name2-[2-chloro-5-(trifluoromethyl)phenoxy]acetonitrile
SMILESN#CCOc1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C9H5ClF3NO/c10-7-2-1-6(9(11,12)13)5-8(7)15-4-3-14/h1-2,5H,4H2
InChIKeySQXADAJMZVSGBR-UHFFFAOYSA-N
XLogP3.26
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 ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-5-(trifluoromethyl)phenoxy]acetonitrile?
The IUPAC name of 2-[2-chloro-5-(trifluoromethyl)phenoxy]acetonitrile (CID 68767197) is 2-[2-chloro-5-(trifluoromethyl)phenoxy]acetonitrile.
What is the SMILES notation for 2-[2-chloro-5-(trifluoromethyl)phenoxy]acetonitrile?
The canonical SMILES for 2-[2-chloro-5-(trifluoromethyl)phenoxy]acetonitrile is N#CCOc1cc(C(F)(F)F)ccc1Cl.
What is the InChIKey of 2-[2-chloro-5-(trifluoromethyl)phenoxy]acetonitrile?
The InChIKey is SQXADAJMZVSGBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClF3NO/c10-7-2-1-6(9(11,12)13)5-8(7)15-4-3-14/h1-2,5H,4H2.
What are the key properties of 2-[2-chloro-5-(trifluoromethyl)phenoxy]acetonitrile?
2-[2-chloro-5-(trifluoromethyl)phenoxy]acetonitrile has a molecular weight of 235.59 g/mol, XLogP of 3.26, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-5-(trifluoromethyl)phenoxy]acetonitrile is sourced from PubChem (CID 68767197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).