2-(2,2,2-trifluoroethoxy)acetonitrile

C4H4F3NO — CID 14880147

IUPAC2-(2,2,2-trifluoroethoxy)acetonitrile
SMILESN#CCOCC(F)(F)F
InChIInChI=1S/C4H4F3NO/c5-4(6,7)3-9-2-1-8/h2-3H2
InChIKeyDZSRLWBIKNKIHO-UHFFFAOYSA-N
MW139.08 g/mol
LogP1.09
Rot. Bonds2

About 2-(2,2,2-trifluoroethoxy)acetonitrile

2-(2,2,2-trifluoroethoxy)acetonitrile (PubChem CID 14880147) has the molecular formula C4H4F3NO and a molecular weight of 139.08 g/mol. Its IUPAC name is 2-(2,2,2-trifluoroethoxy)acetonitrile.

Molecular Properties

Compound Name2-(2,2,2-trifluoroethoxy)acetonitrile
PubChem CID14880147
Molecular FormulaC4H4F3NO
Molecular Weight139.08 g/mol
Exact Mass139.02
IUPAC Name2-(2,2,2-trifluoroethoxy)acetonitrile
SMILESN#CCOCC(F)(F)F
InChIInChI=1S/C4H4F3NO/c5-4(6,7)3-9-2-1-8/h2-3H2
InChIKeyDZSRLWBIKNKIHO-UHFFFAOYSA-N
XLogP1.09
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.08
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2,2-trifluoroethoxy)acetonitrile?
The IUPAC name of 2-(2,2,2-trifluoroethoxy)acetonitrile (CID 14880147) is 2-(2,2,2-trifluoroethoxy)acetonitrile.
What is the SMILES notation for 2-(2,2,2-trifluoroethoxy)acetonitrile?
The canonical SMILES for 2-(2,2,2-trifluoroethoxy)acetonitrile is N#CCOCC(F)(F)F.
What is the InChIKey of 2-(2,2,2-trifluoroethoxy)acetonitrile?
The InChIKey is DZSRLWBIKNKIHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4F3NO/c5-4(6,7)3-9-2-1-8/h2-3H2.
What are the key properties of 2-(2,2,2-trifluoroethoxy)acetonitrile?
2-(2,2,2-trifluoroethoxy)acetonitrile has a molecular weight of 139.08 g/mol, XLogP of 1.09, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2,2-trifluoroethoxy)acetonitrile is sourced from PubChem (CID 14880147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).