2-(2,2,2-trifluoroethyl)oxolane-3-carbonitrile

C7H8F3NO — CID 164653681

IUPAC2-(2,2,2-trifluoroethyl)oxolane-3-carbonitrile
SMILESN#CC1CCOC1CC(F)(F)F
InChIInChI=1S/C7H8F3NO/c8-7(9,10)3-6-5(4-11)1-2-12-6/h5-6H,1-3H2
InChIKeyKHNWUJNNZBZITE-UHFFFAOYSA-N
MW179.14 g/mol
LogP1.87
Rot. Bonds1

About 2-(2,2,2-trifluoroethyl)oxolane-3-carbonitrile

2-(2,2,2-trifluoroethyl)oxolane-3-carbonitrile (PubChem CID 164653681) has the molecular formula C7H8F3NO and a molecular weight of 179.14 g/mol. Its IUPAC name is 2-(2,2,2-trifluoroethyl)oxolane-3-carbonitrile.

Molecular Properties

Compound Name2-(2,2,2-trifluoroethyl)oxolane-3-carbonitrile
PubChem CID164653681
Molecular FormulaC7H8F3NO
Molecular Weight179.14 g/mol
Exact Mass179.06
IUPAC Name2-(2,2,2-trifluoroethyl)oxolane-3-carbonitrile
SMILESN#CC1CCOC1CC(F)(F)F
InChIInChI=1S/C7H8F3NO/c8-7(9,10)3-6-5(4-11)1-2-12-6/h5-6H,1-3H2
InChIKeyKHNWUJNNZBZITE-UHFFFAOYSA-N
XLogP1.87
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.14
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2,2-trifluoroethyl)oxolane-3-carbonitrile?
The IUPAC name of 2-(2,2,2-trifluoroethyl)oxolane-3-carbonitrile (CID 164653681) is 2-(2,2,2-trifluoroethyl)oxolane-3-carbonitrile.
What is the SMILES notation for 2-(2,2,2-trifluoroethyl)oxolane-3-carbonitrile?
The canonical SMILES for 2-(2,2,2-trifluoroethyl)oxolane-3-carbonitrile is N#CC1CCOC1CC(F)(F)F.
What is the InChIKey of 2-(2,2,2-trifluoroethyl)oxolane-3-carbonitrile?
The InChIKey is KHNWUJNNZBZITE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8F3NO/c8-7(9,10)3-6-5(4-11)1-2-12-6/h5-6H,1-3H2.
What are the key properties of 2-(2,2,2-trifluoroethyl)oxolane-3-carbonitrile?
2-(2,2,2-trifluoroethyl)oxolane-3-carbonitrile has a molecular weight of 179.14 g/mol, XLogP of 1.87, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2,2-trifluoroethyl)oxolane-3-carbonitrile is sourced from PubChem (CID 164653681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).