(2S)-2-hydroxy-2-methyl-3-[3-(trifluoromethyl)phenyl]propanenitrile

C11H10F3NO — CID 135080681

IUPAC(2S)-2-hydroxy-2-methyl-3-[3-(trifluoromethyl)phenyl]propanenitrile
SMILESC[C@@](O)(C#N)Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C11H10F3NO/c1-10(16,7-15)6-8-3-2-4-9(5-8)11(12,13)14/h2-5,16H,6H2,1H3/t10-/m0/s1
InChIKeySTDHKPDPVDYGDQ-JTQLQIEISA-N
MW229.20 g/mol
LogP2.52
Rot. Bonds2

About (2S)-2-hydroxy-2-methyl-3-[3-(trifluoromethyl)phenyl]propanenitrile

(2S)-2-hydroxy-2-methyl-3-[3-(trifluoromethyl)phenyl]propanenitrile (PubChem CID 135080681) has the molecular formula C11H10F3NO and a molecular weight of 229.20 g/mol. Its IUPAC name is (2S)-2-hydroxy-2-methyl-3-[3-(trifluoromethyl)phenyl]propanenitrile.

Molecular Properties

Compound Name(2S)-2-hydroxy-2-methyl-3-[3-(trifluoromethyl)phenyl]propanenitrile
PubChem CID135080681
Molecular FormulaC11H10F3NO
Molecular Weight229.20 g/mol
Exact Mass229.07
IUPAC Name(2S)-2-hydroxy-2-methyl-3-[3-(trifluoromethyl)phenyl]propanenitrile
SMILESC[C@@](O)(C#N)Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C11H10F3NO/c1-10(16,7-15)6-8-3-2-4-9(5-8)11(12,13)14/h2-5,16H,6H2,1H3/t10-/m0/s1
InChIKeySTDHKPDPVDYGDQ-JTQLQIEISA-N
XLogP2.52
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.20
LogP ≤ 52.52
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

3-Methyl-4-(1,1,1-trifluoro-2-hydroxy-3-methylbutan-2-yl)-2-(trifluoromethyl)benzonitrile
CID 127049715
1-(3-Trifluoromethylphenyl)-2-propanol
CID 150791
(2S)-2-Hydroxy-2-phenylpropanenitrile
CID 11040841
4-(1,1,1-Trifluoro-2-hydroxy-3-methylbutan-2-yl)-2-(trifluoromethyl)benzonitrile
CID 127048374
4-(1,1,1-Trifluoro-2-hydroxy-3-methylbut-3-en-2-yl)-2-(trifluoromethyl)benzonitrile
CID 127048378
4-[(E)-1,1,1-trifluoro-2-hydroxy-3-methylpent-3-en-2-yl]-2-(trifluoromethyl)benzonitrile
CID 127048379
2,3-Dimethyl-4-(1,1,1-trifluoro-2-hydroxy-3-methylbutan-2-yl)benzonitrile
CID 127048381
4-(1,1,1-Trifluoro-2-hydroxybut-3-en-2-yl)-2-(trifluoromethyl)benzonitrile
CID 127049032
3-Methyl-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-2-(trifluoromethyl)benzonitrile
CID 127049375
4-(1,1,1,3,3,3-Hexafluoro-2-hydroxypropan-2-yl)-3-methyl-2-(trifluoromethyl)benzonitrile
CID 127049376
4-(1,1,1,3,3,3-Hexafluoro-2-hydroxypropan-2-yl)-2-(trifluoromethyl)benzonitrile
CID 127049718
4-(1,1,1-Trifluoro-2-hydroxybutan-2-yl)-2-(trifluoromethyl)benzonitrile
CID 127050295

Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydroxy-2-methyl-3-[3-(trifluoromethyl)phenyl]propanenitrile?
The IUPAC name of (2S)-2-hydroxy-2-methyl-3-[3-(trifluoromethyl)phenyl]propanenitrile (CID 135080681) is (2S)-2-hydroxy-2-methyl-3-[3-(trifluoromethyl)phenyl]propanenitrile.
What is the SMILES notation for (2S)-2-hydroxy-2-methyl-3-[3-(trifluoromethyl)phenyl]propanenitrile?
The canonical SMILES for (2S)-2-hydroxy-2-methyl-3-[3-(trifluoromethyl)phenyl]propanenitrile is C[C@@](O)(C#N)Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of (2S)-2-hydroxy-2-methyl-3-[3-(trifluoromethyl)phenyl]propanenitrile?
The InChIKey is STDHKPDPVDYGDQ-JTQLQIEISA-N. The full InChI is InChI=1S/C11H10F3NO/c1-10(16,7-15)6-8-3-2-4-9(5-8)11(12,13)14/h2-5,16H,6H2,1H3/t10-/m0/s1.
What are the key properties of (2S)-2-hydroxy-2-methyl-3-[3-(trifluoromethyl)phenyl]propanenitrile?
(2S)-2-hydroxy-2-methyl-3-[3-(trifluoromethyl)phenyl]propanenitrile has a molecular weight of 229.20 g/mol, XLogP of 2.52, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-hydroxy-2-methyl-3-[3-(trifluoromethyl)phenyl]propanenitrile is sourced from PubChem (CID 135080681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).