4-hydroxy-2-methyl-2-(2,3,4-trifluorophenyl)butanenitrile

C11H10F3NO — CID 117049992

IUPAC4-hydroxy-2-methyl-2-(2,3,4-trifluorophenyl)butanenitrile
SMILESCC(C#N)(CCO)c1ccc(F)c(F)c1F
InChIInChI=1S/C11H10F3NO/c1-11(6-15,4-5-16)7-2-3-8(12)10(14)9(7)13/h2-3,16H,4-5H2,1H3
InChIKeyBDQSIFUETWJIJC-UHFFFAOYSA-N
MW229.20 g/mol
LogP2.27
Rot. Bonds3

About 4-hydroxy-2-methyl-2-(2,3,4-trifluorophenyl)butanenitrile

4-hydroxy-2-methyl-2-(2,3,4-trifluorophenyl)butanenitrile (PubChem CID 117049992) has the molecular formula C11H10F3NO and a molecular weight of 229.20 g/mol. Its IUPAC name is 4-hydroxy-2-methyl-2-(2,3,4-trifluorophenyl)butanenitrile.

Molecular Properties

Compound Name4-hydroxy-2-methyl-2-(2,3,4-trifluorophenyl)butanenitrile
PubChem CID117049992
Molecular FormulaC11H10F3NO
Molecular Weight229.20 g/mol
Exact Mass229.07
IUPAC Name4-hydroxy-2-methyl-2-(2,3,4-trifluorophenyl)butanenitrile
SMILESCC(C#N)(CCO)c1ccc(F)c(F)c1F
InChIInChI=1S/C11H10F3NO/c1-11(6-15,4-5-16)7-2-3-8(12)10(14)9(7)13/h2-3,16H,4-5H2,1H3
InChIKeyBDQSIFUETWJIJC-UHFFFAOYSA-N
XLogP2.27
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.20
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2-methyl-2-(2,3,4-trifluorophenyl)butanenitrile?
The IUPAC name of 4-hydroxy-2-methyl-2-(2,3,4-trifluorophenyl)butanenitrile (CID 117049992) is 4-hydroxy-2-methyl-2-(2,3,4-trifluorophenyl)butanenitrile.
What is the SMILES notation for 4-hydroxy-2-methyl-2-(2,3,4-trifluorophenyl)butanenitrile?
The canonical SMILES for 4-hydroxy-2-methyl-2-(2,3,4-trifluorophenyl)butanenitrile is CC(C#N)(CCO)c1ccc(F)c(F)c1F.
What is the InChIKey of 4-hydroxy-2-methyl-2-(2,3,4-trifluorophenyl)butanenitrile?
The InChIKey is BDQSIFUETWJIJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3NO/c1-11(6-15,4-5-16)7-2-3-8(12)10(14)9(7)13/h2-3,16H,4-5H2,1H3.
What are the key properties of 4-hydroxy-2-methyl-2-(2,3,4-trifluorophenyl)butanenitrile?
4-hydroxy-2-methyl-2-(2,3,4-trifluorophenyl)butanenitrile has a molecular weight of 229.20 g/mol, XLogP of 2.27, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2-methyl-2-(2,3,4-trifluorophenyl)butanenitrile is sourced from PubChem (CID 117049992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).