2-(2,2-difluoro-3,3-dimethylbutoxy)acetonitrile

C8H13F2NO — CID 58044594

IUPAC2-(2,2-difluoro-3,3-dimethylbutoxy)acetonitrile
SMILESCC(C)(C)C(F)(F)COCC#N
InChIInChI=1S/C8H13F2NO/c1-7(2,3)8(9,10)6-12-5-4-11/h5-6H2,1-3H3
InChIKeyVMCLTFRCPPMHLU-UHFFFAOYSA-N
MW177.19 g/mol
LogP2.21
Rot. Bonds3

About 2-(2,2-difluoro-3,3-dimethylbutoxy)acetonitrile

2-(2,2-difluoro-3,3-dimethylbutoxy)acetonitrile (PubChem CID 58044594) has the molecular formula C8H13F2NO and a molecular weight of 177.19 g/mol. Its IUPAC name is 2-(2,2-difluoro-3,3-dimethylbutoxy)acetonitrile.

Molecular Properties

Compound Name2-(2,2-difluoro-3,3-dimethylbutoxy)acetonitrile
PubChem CID58044594
Molecular FormulaC8H13F2NO
Molecular Weight177.19 g/mol
Exact Mass177.10
IUPAC Name2-(2,2-difluoro-3,3-dimethylbutoxy)acetonitrile
SMILESCC(C)(C)C(F)(F)COCC#N
InChIInChI=1S/C8H13F2NO/c1-7(2,3)8(9,10)6-12-5-4-11/h5-6H2,1-3H3
InChIKeyVMCLTFRCPPMHLU-UHFFFAOYSA-N
XLogP2.21
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.19
LogP ≤ 52.21
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-difluoro-3,3-dimethylbutoxy)acetonitrile?
The IUPAC name of 2-(2,2-difluoro-3,3-dimethylbutoxy)acetonitrile (CID 58044594) is 2-(2,2-difluoro-3,3-dimethylbutoxy)acetonitrile.
What is the SMILES notation for 2-(2,2-difluoro-3,3-dimethylbutoxy)acetonitrile?
The canonical SMILES for 2-(2,2-difluoro-3,3-dimethylbutoxy)acetonitrile is CC(C)(C)C(F)(F)COCC#N.
What is the InChIKey of 2-(2,2-difluoro-3,3-dimethylbutoxy)acetonitrile?
The InChIKey is VMCLTFRCPPMHLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F2NO/c1-7(2,3)8(9,10)6-12-5-4-11/h5-6H2,1-3H3.
What are the key properties of 2-(2,2-difluoro-3,3-dimethylbutoxy)acetonitrile?
2-(2,2-difluoro-3,3-dimethylbutoxy)acetonitrile has a molecular weight of 177.19 g/mol, XLogP of 2.21, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-difluoro-3,3-dimethylbutoxy)acetonitrile is sourced from PubChem (CID 58044594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).