3,3-difluoro-2-hydroxy-4-methylpentanenitrile

C6H9F2NO — CID 10080551

IUPAC3,3-difluoro-2-hydroxy-4-methylpentanenitrile
SMILESCC(C)C(F)(F)C(O)C#N
InChIInChI=1S/C6H9F2NO/c1-4(2)6(7,8)5(10)3-9/h4-5,10H,1-2H3
InChIKeyUQPVNAPREXKPMG-UHFFFAOYSA-N
MW149.14 g/mol
LogP1.16
Rot. Bonds2

About 3,3-difluoro-2-hydroxy-4-methylpentanenitrile

3,3-difluoro-2-hydroxy-4-methylpentanenitrile (PubChem CID 10080551) has the molecular formula C6H9F2NO and a molecular weight of 149.14 g/mol. Its IUPAC name is 3,3-difluoro-2-hydroxy-4-methylpentanenitrile.

Molecular Properties

Compound Name3,3-difluoro-2-hydroxy-4-methylpentanenitrile
PubChem CID10080551
Molecular FormulaC6H9F2NO
Molecular Weight149.14 g/mol
Exact Mass149.07
IUPAC Name3,3-difluoro-2-hydroxy-4-methylpentanenitrile
SMILESCC(C)C(F)(F)C(O)C#N
InChIInChI=1S/C6H9F2NO/c1-4(2)6(7,8)5(10)3-9/h4-5,10H,1-2H3
InChIKeyUQPVNAPREXKPMG-UHFFFAOYSA-N
XLogP1.16
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.14
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-Hydroxy-4-methylpentanenitrile
CID 2779124
Pentanenitrile, 3-hydroxy-4-methyl-, (3R)-
CID 7169494
2-Hydroxy-4-methylpentanenitrile
CID 12548640
(2S)-2-hydroxy-4-methylpentanenitrile
CID 12548644
(2R)-2-Hydroxy-4-methylpentanenitrile
CID 12548645
3-Hydroxy-2-methylpentanenitrile
CID 54507095
5-Fluoro-4-(fluoromethyl)-3-hydroxy-4-methylpentanenitrile
CID 141248831
4-Fluoro-3-hydroxy-4-methylpentanenitrile
CID 141248838
5,5,5-Trifluoro-2-hydroxy-4-methylpentanenitrile
CID 166170195
5,5,5-Trifluoro-4-(hydroxymethyl)pentanenitrile
CID 175269285
2-Hydroxy-3-(3,3,3-trifluoropropyl)butanedinitrile
CID 177718770
3,3-Difluoro-2-hydroxypentanenitrile
CID 10441754

Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-2-hydroxy-4-methylpentanenitrile?
The IUPAC name of 3,3-difluoro-2-hydroxy-4-methylpentanenitrile (CID 10080551) is 3,3-difluoro-2-hydroxy-4-methylpentanenitrile.
What is the SMILES notation for 3,3-difluoro-2-hydroxy-4-methylpentanenitrile?
The canonical SMILES for 3,3-difluoro-2-hydroxy-4-methylpentanenitrile is CC(C)C(F)(F)C(O)C#N.
What is the InChIKey of 3,3-difluoro-2-hydroxy-4-methylpentanenitrile?
The InChIKey is UQPVNAPREXKPMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9F2NO/c1-4(2)6(7,8)5(10)3-9/h4-5,10H,1-2H3.
What are the key properties of 3,3-difluoro-2-hydroxy-4-methylpentanenitrile?
3,3-difluoro-2-hydroxy-4-methylpentanenitrile has a molecular weight of 149.14 g/mol, XLogP of 1.16, 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-hydroxy-4-methylpentanenitrile is sourced from PubChem (CID 10080551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).