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

C7H11F2NO — CID 122450414

IUPAC2-(2,2-difluoro-3-methylbutoxy)acetonitrile
SMILESCC(C)C(F)(F)COCC#N
InChIInChI=1S/C7H11F2NO/c1-6(2)7(8,9)5-11-4-3-10/h6H,4-5H2,1-2H3
InChIKeyAMBYDOVRNWVQRP-UHFFFAOYSA-N
MW163.17 g/mol
LogP1.82
Rot. Bonds4

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

2-(2,2-difluoro-3-methylbutoxy)acetonitrile (PubChem CID 122450414) has the molecular formula C7H11F2NO and a molecular weight of 163.17 g/mol. Its IUPAC name is 2-(2,2-difluoro-3-methylbutoxy)acetonitrile.

Molecular Properties

Compound Name2-(2,2-difluoro-3-methylbutoxy)acetonitrile
PubChem CID122450414
Molecular FormulaC7H11F2NO
Molecular Weight163.17 g/mol
Exact Mass163.08
IUPAC Name2-(2,2-difluoro-3-methylbutoxy)acetonitrile
SMILESCC(C)C(F)(F)COCC#N
InChIInChI=1S/C7H11F2NO/c1-6(2)7(8,9)5-11-4-3-10/h6H,4-5H2,1-2H3
InChIKeyAMBYDOVRNWVQRP-UHFFFAOYSA-N
XLogP1.82
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.17
LogP ≤ 51.82
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-methylbutoxy)acetonitrile?
The IUPAC name of 2-(2,2-difluoro-3-methylbutoxy)acetonitrile (CID 122450414) is 2-(2,2-difluoro-3-methylbutoxy)acetonitrile.
What is the SMILES notation for 2-(2,2-difluoro-3-methylbutoxy)acetonitrile?
The canonical SMILES for 2-(2,2-difluoro-3-methylbutoxy)acetonitrile is CC(C)C(F)(F)COCC#N.
What is the InChIKey of 2-(2,2-difluoro-3-methylbutoxy)acetonitrile?
The InChIKey is AMBYDOVRNWVQRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11F2NO/c1-6(2)7(8,9)5-11-4-3-10/h6H,4-5H2,1-2H3.
What are the key properties of 2-(2,2-difluoro-3-methylbutoxy)acetonitrile?
2-(2,2-difluoro-3-methylbutoxy)acetonitrile has a molecular weight of 163.17 g/mol, XLogP of 1.82, 4 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-methylbutoxy)acetonitrile is sourced from PubChem (CID 122450414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).