4,4,4-trifluoro-2-hydroxy-2-phenylbutanenitrile

C10H8F3NO — CID 21024140

IUPAC4,4,4-trifluoro-2-hydroxy-2-phenylbutanenitrile
SMILESN#CC(O)(CC(F)(F)F)c1ccccc1
InChIInChI=1S/C10H8F3NO/c11-10(12,13)6-9(15,7-14)8-4-2-1-3-5-8/h1-5,15H,6H2
InChIKeyVZXIAYDLNPWKQM-UHFFFAOYSA-N
MW215.17 g/mol
LogP2.35
Rot. Bonds2

About 4,4,4-trifluoro-2-hydroxy-2-phenylbutanenitrile

4,4,4-trifluoro-2-hydroxy-2-phenylbutanenitrile (PubChem CID 21024140) has the molecular formula C10H8F3NO and a molecular weight of 215.17 g/mol. Its IUPAC name is 4,4,4-trifluoro-2-hydroxy-2-phenylbutanenitrile.

Molecular Properties

Compound Name4,4,4-trifluoro-2-hydroxy-2-phenylbutanenitrile
PubChem CID21024140
Molecular FormulaC10H8F3NO
Molecular Weight215.17 g/mol
Exact Mass215.06
IUPAC Name4,4,4-trifluoro-2-hydroxy-2-phenylbutanenitrile
SMILESN#CC(O)(CC(F)(F)F)c1ccccc1
InChIInChI=1S/C10H8F3NO/c11-10(12,13)6-9(15,7-14)8-4-2-1-3-5-8/h1-5,15H,6H2
InChIKeyVZXIAYDLNPWKQM-UHFFFAOYSA-N
XLogP2.35
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.17
LogP ≤ 52.35
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

4,4,4-trifluoro-2-phenylbutan-2-ol
CID 102471164
2-hydroxy-5-methyl-2-phenylhexanenitrile
CID 162405988
2-hydroxy-5-oxo-2-phenylhexanenitrile
CID 162400071
2-hydroxy-2-phenyl-2-sulfanylacetonitrile
CID 54416139
(2R)-2-chloro-2-fluoro-2-phenylacetonitrile
CID 26986003
1,1'-biphenyl;1,1,1,3,3,3-hexafluoropropane
CID 160611657
4,4,4-trifluoro-2-methyl-2-phenylbutanoic acid
CID 146082222
(3S)-3-hydroxy-3-phenylbutanenitrile
CID 792926
(2S,4R)-2,4-diphenylpentane-2,4-diol
CID 139037078
4,4-difluoro-4-phenylbutanenitrile
CID 116840833
2-diphenylphosphanyl-2-fluoro-2-phenylacetonitrile
CID 15446199
2-ethyl-3-hydroxy-3-phenylbutanenitrile
CID 79129309

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-2-hydroxy-2-phenylbutanenitrile?
The IUPAC name of 4,4,4-trifluoro-2-hydroxy-2-phenylbutanenitrile (CID 21024140) is 4,4,4-trifluoro-2-hydroxy-2-phenylbutanenitrile.
What is the SMILES notation for 4,4,4-trifluoro-2-hydroxy-2-phenylbutanenitrile?
The canonical SMILES for 4,4,4-trifluoro-2-hydroxy-2-phenylbutanenitrile is N#CC(O)(CC(F)(F)F)c1ccccc1.
What is the InChIKey of 4,4,4-trifluoro-2-hydroxy-2-phenylbutanenitrile?
The InChIKey is VZXIAYDLNPWKQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3NO/c11-10(12,13)6-9(15,7-14)8-4-2-1-3-5-8/h1-5,15H,6H2.
What are the key properties of 4,4,4-trifluoro-2-hydroxy-2-phenylbutanenitrile?
4,4,4-trifluoro-2-hydroxy-2-phenylbutanenitrile has a molecular weight of 215.17 g/mol, XLogP of 2.35, 2 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-phenylbutanenitrile is sourced from PubChem (CID 21024140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).