(2S)-2-hydroxy-2-(trifluoromethyl)butanenitrile

C5H6F3NO — CID 97290854

IUPAC(2S)-2-hydroxy-2-(trifluoromethyl)butanenitrile
SMILESCC[C@](O)(C#N)C(F)(F)F
InChIInChI=1S/C5H6F3NO/c1-2-4(10,3-9)5(6,7)8/h10H,2H2,1H3/t4-/m0/s1
InChIKeyMFDZRGPBIWWYFA-BYPYZUCNSA-N
MW153.10 g/mol
LogP1.21
Rot. Bonds1

About (2S)-2-hydroxy-2-(trifluoromethyl)butanenitrile

(2S)-2-hydroxy-2-(trifluoromethyl)butanenitrile (PubChem CID 97290854) has the molecular formula C5H6F3NO and a molecular weight of 153.10 g/mol. Its IUPAC name is (2S)-2-hydroxy-2-(trifluoromethyl)butanenitrile.

Molecular Properties

Compound Name(2S)-2-hydroxy-2-(trifluoromethyl)butanenitrile
PubChem CID97290854
Molecular FormulaC5H6F3NO
Molecular Weight153.10 g/mol
Exact Mass153.04
IUPAC Name(2S)-2-hydroxy-2-(trifluoromethyl)butanenitrile
SMILESCC[C@](O)(C#N)C(F)(F)F
InChIInChI=1S/C5H6F3NO/c1-2-4(10,3-9)5(6,7)8/h10H,2H2,1H3/t4-/m0/s1
InChIKeyMFDZRGPBIWWYFA-BYPYZUCNSA-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 (2S)-2-hydroxy-2-(trifluoromethyl)butanenitrile?
The IUPAC name of (2S)-2-hydroxy-2-(trifluoromethyl)butanenitrile (CID 97290854) is (2S)-2-hydroxy-2-(trifluoromethyl)butanenitrile.
What is the SMILES notation for (2S)-2-hydroxy-2-(trifluoromethyl)butanenitrile?
The canonical SMILES for (2S)-2-hydroxy-2-(trifluoromethyl)butanenitrile is CC[C@](O)(C#N)C(F)(F)F.
What is the InChIKey of (2S)-2-hydroxy-2-(trifluoromethyl)butanenitrile?
The InChIKey is MFDZRGPBIWWYFA-BYPYZUCNSA-N. The full InChI is InChI=1S/C5H6F3NO/c1-2-4(10,3-9)5(6,7)8/h10H,2H2,1H3/t4-/m0/s1.
What are the key properties of (2S)-2-hydroxy-2-(trifluoromethyl)butanenitrile?
(2S)-2-hydroxy-2-(trifluoromethyl)butanenitrile 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 (2S)-2-hydroxy-2-(trifluoromethyl)butanenitrile is sourced from PubChem (CID 97290854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).