2-(2,2-difluorobutoxy)acetonitrile

C6H9F2NO — CID 88582097

IUPAC2-(2,2-difluorobutoxy)acetonitrile
SMILESCCC(F)(F)COCC#N
InChIInChI=1S/C6H9F2NO/c1-2-6(7,8)5-10-4-3-9/h2,4-5H2,1H3
InChIKeyRVSRNFXEXTXDIP-UHFFFAOYSA-N
MW149.14 g/mol
LogP1.57
Rot. Bonds4

About 2-(2,2-difluorobutoxy)acetonitrile

2-(2,2-difluorobutoxy)acetonitrile (PubChem CID 88582097) has the molecular formula C6H9F2NO and a molecular weight of 149.14 g/mol. Its IUPAC name is 2-(2,2-difluorobutoxy)acetonitrile.

Molecular Properties

Compound Name2-(2,2-difluorobutoxy)acetonitrile
PubChem CID88582097
Molecular FormulaC6H9F2NO
Molecular Weight149.14 g/mol
Exact Mass149.07
IUPAC Name2-(2,2-difluorobutoxy)acetonitrile
SMILESCCC(F)(F)COCC#N
InChIInChI=1S/C6H9F2NO/c1-2-6(7,8)5-10-4-3-9/h2,4-5H2,1H3
InChIKeyRVSRNFXEXTXDIP-UHFFFAOYSA-N
XLogP1.57
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.14
LogP ≤ 51.57
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-difluorobutoxy)acetonitrile?
The IUPAC name of 2-(2,2-difluorobutoxy)acetonitrile (CID 88582097) is 2-(2,2-difluorobutoxy)acetonitrile.
What is the SMILES notation for 2-(2,2-difluorobutoxy)acetonitrile?
The canonical SMILES for 2-(2,2-difluorobutoxy)acetonitrile is CCC(F)(F)COCC#N.
What is the InChIKey of 2-(2,2-difluorobutoxy)acetonitrile?
The InChIKey is RVSRNFXEXTXDIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9F2NO/c1-2-6(7,8)5-10-4-3-9/h2,4-5H2,1H3.
What are the key properties of 2-(2,2-difluorobutoxy)acetonitrile?
2-(2,2-difluorobutoxy)acetonitrile has a molecular weight of 149.14 g/mol, XLogP of 1.57, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-difluorobutoxy)acetonitrile is sourced from PubChem (CID 88582097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).