2-(2,2,3,3-tetrafluoropropoxy)acetonitrile

C5H5F4NO — CID 29004798

IUPAC2-(2,2,3,3-tetrafluoropropoxy)acetonitrile
SMILESN#CCOCC(F)(F)C(F)F
InChIInChI=1S/C5H5F4NO/c6-4(7)5(8,9)3-11-2-1-10/h4H,2-3H2
InChIKeyMKJJYFFFKSGMIE-UHFFFAOYSA-N
MW171.09 g/mol
LogP1.43
Rot. Bonds4

About 2-(2,2,3,3-tetrafluoropropoxy)acetonitrile

2-(2,2,3,3-tetrafluoropropoxy)acetonitrile (PubChem CID 29004798) has the molecular formula C5H5F4NO and a molecular weight of 171.09 g/mol. Its IUPAC name is 2-(2,2,3,3-tetrafluoropropoxy)acetonitrile.

Molecular Properties

Compound Name2-(2,2,3,3-tetrafluoropropoxy)acetonitrile
PubChem CID29004798
Molecular FormulaC5H5F4NO
Molecular Weight171.09 g/mol
Exact Mass171.03
IUPAC Name2-(2,2,3,3-tetrafluoropropoxy)acetonitrile
SMILESN#CCOCC(F)(F)C(F)F
InChIInChI=1S/C5H5F4NO/c6-4(7)5(8,9)3-11-2-1-10/h4H,2-3H2
InChIKeyMKJJYFFFKSGMIE-UHFFFAOYSA-N
XLogP1.43
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.09
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2,3,3-tetrafluoropropoxy)acetonitrile?
The IUPAC name of 2-(2,2,3,3-tetrafluoropropoxy)acetonitrile (CID 29004798) is 2-(2,2,3,3-tetrafluoropropoxy)acetonitrile.
What is the SMILES notation for 2-(2,2,3,3-tetrafluoropropoxy)acetonitrile?
The canonical SMILES for 2-(2,2,3,3-tetrafluoropropoxy)acetonitrile is N#CCOCC(F)(F)C(F)F.
What is the InChIKey of 2-(2,2,3,3-tetrafluoropropoxy)acetonitrile?
The InChIKey is MKJJYFFFKSGMIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5F4NO/c6-4(7)5(8,9)3-11-2-1-10/h4H,2-3H2.
What are the key properties of 2-(2,2,3,3-tetrafluoropropoxy)acetonitrile?
2-(2,2,3,3-tetrafluoropropoxy)acetonitrile has a molecular weight of 171.09 g/mol, XLogP of 1.43, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2,3,3-tetrafluoropropoxy)acetonitrile is sourced from PubChem (CID 29004798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).