5,5,5-trifluoro-2-hydroxy-4-methylpentanenitrile

C6H8F3NO — CID 166170195

IUPAC5,5,5-trifluoro-2-hydroxy-4-methylpentanenitrile
SMILESCC(CC(O)C#N)C(F)(F)F
InChIInChI=1S/C6H8F3NO/c1-4(6(7,8)9)2-5(11)3-10/h4-5,11H,2H2,1H3
InChIKeyJTPISVUWGBLBQT-UHFFFAOYSA-N
MW167.13 g/mol
LogP1.46
Rot. Bonds2

About 5,5,5-trifluoro-2-hydroxy-4-methylpentanenitrile

5,5,5-trifluoro-2-hydroxy-4-methylpentanenitrile (PubChem CID 166170195) has the molecular formula C6H8F3NO and a molecular weight of 167.13 g/mol. Its IUPAC name is 5,5,5-trifluoro-2-hydroxy-4-methylpentanenitrile.

Molecular Properties

Compound Name5,5,5-trifluoro-2-hydroxy-4-methylpentanenitrile
PubChem CID166170195
Molecular FormulaC6H8F3NO
Molecular Weight167.13 g/mol
Exact Mass167.06
IUPAC Name5,5,5-trifluoro-2-hydroxy-4-methylpentanenitrile
SMILESCC(CC(O)C#N)C(F)(F)F
InChIInChI=1S/C6H8F3NO/c1-4(6(7,8)9)2-5(11)3-10/h4-5,11H,2H2,1H3
InChIKeyJTPISVUWGBLBQT-UHFFFAOYSA-N
XLogP1.46
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.13
LogP ≤ 51.46
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 5,5,5-trifluoro-2-hydroxy-4-methylpentanenitrile?
The IUPAC name of 5,5,5-trifluoro-2-hydroxy-4-methylpentanenitrile (CID 166170195) is 5,5,5-trifluoro-2-hydroxy-4-methylpentanenitrile.
What is the SMILES notation for 5,5,5-trifluoro-2-hydroxy-4-methylpentanenitrile?
The canonical SMILES for 5,5,5-trifluoro-2-hydroxy-4-methylpentanenitrile is CC(CC(O)C#N)C(F)(F)F.
What is the InChIKey of 5,5,5-trifluoro-2-hydroxy-4-methylpentanenitrile?
The InChIKey is JTPISVUWGBLBQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8F3NO/c1-4(6(7,8)9)2-5(11)3-10/h4-5,11H,2H2,1H3.
What are the key properties of 5,5,5-trifluoro-2-hydroxy-4-methylpentanenitrile?
5,5,5-trifluoro-2-hydroxy-4-methylpentanenitrile has a molecular weight of 167.13 g/mol, XLogP of 1.46, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5,5-trifluoro-2-hydroxy-4-methylpentanenitrile is sourced from PubChem (CID 166170195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).