3,3-difluoro-2-hydroxypentanenitrile

C5H7F2NO — CID 10441754

IUPAC3,3-difluoro-2-hydroxypentanenitrile
SMILESCCC(F)(F)C(O)C#N
InChIInChI=1S/C5H7F2NO/c1-2-5(6,7)4(9)3-8/h4,9H,2H2,1H3
InChIKeyILSUAIJUHZKIHZ-UHFFFAOYSA-N
MW135.11 g/mol
LogP0.92
Rot. Bonds2

About 3,3-difluoro-2-hydroxypentanenitrile

3,3-difluoro-2-hydroxypentanenitrile (PubChem CID 10441754) has the molecular formula C5H7F2NO and a molecular weight of 135.11 g/mol. Its IUPAC name is 3,3-difluoro-2-hydroxypentanenitrile.

Molecular Properties

Compound Name3,3-difluoro-2-hydroxypentanenitrile
PubChem CID10441754
Molecular FormulaC5H7F2NO
Molecular Weight135.11 g/mol
Exact Mass135.05
IUPAC Name3,3-difluoro-2-hydroxypentanenitrile
SMILESCCC(F)(F)C(O)C#N
InChIInChI=1S/C5H7F2NO/c1-2-5(6,7)4(9)3-8/h4,9H,2H2,1H3
InChIKeyILSUAIJUHZKIHZ-UHFFFAOYSA-N
XLogP0.92
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.11
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-2-hydroxypentanenitrile?
The IUPAC name of 3,3-difluoro-2-hydroxypentanenitrile (CID 10441754) is 3,3-difluoro-2-hydroxypentanenitrile.
What is the SMILES notation for 3,3-difluoro-2-hydroxypentanenitrile?
The canonical SMILES for 3,3-difluoro-2-hydroxypentanenitrile is CCC(F)(F)C(O)C#N.
What is the InChIKey of 3,3-difluoro-2-hydroxypentanenitrile?
The InChIKey is ILSUAIJUHZKIHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7F2NO/c1-2-5(6,7)4(9)3-8/h4,9H,2H2,1H3.
What are the key properties of 3,3-difluoro-2-hydroxypentanenitrile?
3,3-difluoro-2-hydroxypentanenitrile has a molecular weight of 135.11 g/mol, XLogP of 0.92, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-2-hydroxypentanenitrile is sourced from PubChem (CID 10441754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).