4,4,4-trifluoro-2-hydroxy-2-methylbutanenitrile

C5H6F3NO — CID 87590804

IUPAC4,4,4-trifluoro-2-hydroxy-2-methylbutanenitrile
SMILESCC(O)(C#N)CC(F)(F)F
InChIInChI=1S/C5H6F3NO/c1-4(10,3-9)2-5(6,7)8/h10H,2H2,1H3
InChIKeyKJUCCWIXESCVQY-UHFFFAOYSA-N
MW153.10 g/mol
LogP1.21
Rot. Bonds1

About 4,4,4-trifluoro-2-hydroxy-2-methylbutanenitrile

4,4,4-trifluoro-2-hydroxy-2-methylbutanenitrile (PubChem CID 87590804) has the molecular formula C5H6F3NO and a molecular weight of 153.10 g/mol. Its IUPAC name is 4,4,4-trifluoro-2-hydroxy-2-methylbutanenitrile.

Molecular Properties

Compound Name4,4,4-trifluoro-2-hydroxy-2-methylbutanenitrile
PubChem CID87590804
Molecular FormulaC5H6F3NO
Molecular Weight153.10 g/mol
Exact Mass153.04
IUPAC Name4,4,4-trifluoro-2-hydroxy-2-methylbutanenitrile
SMILESCC(O)(C#N)CC(F)(F)F
InChIInChI=1S/C5H6F3NO/c1-4(10,3-9)2-5(6,7)8/h10H,2H2,1H3
InChIKeyKJUCCWIXESCVQY-UHFFFAOYSA-N
XLogP1.21
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.10
LogP ≤ 51.21
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 4,4,4-trifluoro-2-hydroxy-2-methylbutanenitrile?
The IUPAC name of 4,4,4-trifluoro-2-hydroxy-2-methylbutanenitrile (CID 87590804) is 4,4,4-trifluoro-2-hydroxy-2-methylbutanenitrile.
What is the SMILES notation for 4,4,4-trifluoro-2-hydroxy-2-methylbutanenitrile?
The canonical SMILES for 4,4,4-trifluoro-2-hydroxy-2-methylbutanenitrile is CC(O)(C#N)CC(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-2-hydroxy-2-methylbutanenitrile?
The InChIKey is KJUCCWIXESCVQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6F3NO/c1-4(10,3-9)2-5(6,7)8/h10H,2H2,1H3.
What are the key properties of 4,4,4-trifluoro-2-hydroxy-2-methylbutanenitrile?
4,4,4-trifluoro-2-hydroxy-2-methylbutanenitrile has a molecular weight of 153.10 g/mol, XLogP of 1.21, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-2-hydroxy-2-methylbutanenitrile is sourced from PubChem (CID 87590804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).