2-(2,2-difluoropropoxy)acetonitrile

C5H7F2NO — CID 84648224

IUPAC2-(2,2-difluoropropoxy)acetonitrile
SMILESCC(F)(F)COCC#N
InChIInChI=1S/C5H7F2NO/c1-5(6,7)4-9-3-2-8/h3-4H2,1H3
InChIKeyABWZJVSMVOLUBP-UHFFFAOYSA-N
MW135.11 g/mol
LogP1.18
Rot. Bonds3

About 2-(2,2-difluoropropoxy)acetonitrile

2-(2,2-difluoropropoxy)acetonitrile (PubChem CID 84648224) has the molecular formula C5H7F2NO and a molecular weight of 135.11 g/mol. Its IUPAC name is 2-(2,2-difluoropropoxy)acetonitrile.

Molecular Properties

Compound Name2-(2,2-difluoropropoxy)acetonitrile
PubChem CID84648224
Molecular FormulaC5H7F2NO
Molecular Weight135.11 g/mol
Exact Mass135.05
IUPAC Name2-(2,2-difluoropropoxy)acetonitrile
SMILESCC(F)(F)COCC#N
InChIInChI=1S/C5H7F2NO/c1-5(6,7)4-9-3-2-8/h3-4H2,1H3
InChIKeyABWZJVSMVOLUBP-UHFFFAOYSA-N
XLogP1.18
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.11
LogP ≤ 51.18
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-difluoropropoxy)acetonitrile?
The IUPAC name of 2-(2,2-difluoropropoxy)acetonitrile (CID 84648224) is 2-(2,2-difluoropropoxy)acetonitrile.
What is the SMILES notation for 2-(2,2-difluoropropoxy)acetonitrile?
The canonical SMILES for 2-(2,2-difluoropropoxy)acetonitrile is CC(F)(F)COCC#N.
What is the InChIKey of 2-(2,2-difluoropropoxy)acetonitrile?
The InChIKey is ABWZJVSMVOLUBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7F2NO/c1-5(6,7)4-9-3-2-8/h3-4H2,1H3.
What are the key properties of 2-(2,2-difluoropropoxy)acetonitrile?
2-(2,2-difluoropropoxy)acetonitrile has a molecular weight of 135.11 g/mol, XLogP of 1.18, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-difluoropropoxy)acetonitrile is sourced from PubChem (CID 84648224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).