(2S)-3,3,3-trifluoro-2-hydroxy-2-methylpropanenitrile

C4H4F3NO — CID 10285802

IUPAC(2S)-3,3,3-trifluoro-2-hydroxy-2-methylpropanenitrile
SMILESC[C@](O)(C#N)C(F)(F)F
InChIInChI=1S/C4H4F3NO/c1-3(9,2-8)4(5,6)7/h9H,1H3/t3-/m0/s1
InChIKeyXDCMNDCKYSQKAX-VKHMYHEASA-N
MW139.08 g/mol
LogP0.82
Rot. Bonds

About (2S)-3,3,3-trifluoro-2-hydroxy-2-methylpropanenitrile

(2S)-3,3,3-trifluoro-2-hydroxy-2-methylpropanenitrile (PubChem CID 10285802) has the molecular formula C4H4F3NO and a molecular weight of 139.08 g/mol. Its IUPAC name is (2S)-3,3,3-trifluoro-2-hydroxy-2-methylpropanenitrile.

Molecular Properties

Compound Name(2S)-3,3,3-trifluoro-2-hydroxy-2-methylpropanenitrile
PubChem CID10285802
Molecular FormulaC4H4F3NO
Molecular Weight139.08 g/mol
Exact Mass139.02
IUPAC Name(2S)-3,3,3-trifluoro-2-hydroxy-2-methylpropanenitrile
SMILESC[C@](O)(C#N)C(F)(F)F
InChIInChI=1S/C4H4F3NO/c1-3(9,2-8)4(5,6)7/h9H,1H3/t3-/m0/s1
InChIKeyXDCMNDCKYSQKAX-VKHMYHEASA-N
XLogP0.82
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.08
LogP ≤ 50.82
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

2-(2-fluoropropan-2-yl)-2-hydroxypropanedinitrile
CID 10796849
2-fluoro-2-methylpropanenitrile
CID 10129896
ethane;2-hydroxy-2-methylpropanenitrile
CID 164588960
(2S)-2-hydroxy-2-(trifluoromethyl)butanenitrile
CID 97290854
4,4,4-trifluoro-2-hydroxy-2-methylbutanenitrile
CID 87590804
(2R)-1,1,1-trifluoro-2-methyl-4-trimethylsilylbut-3-yn-2-ol
CID 124635877
1,1,1-trifluoro-2-methyl-3-(trifluoromethyl)but-3-en-2-ol
CID 162534784
2,3,3-trifluoro-2,3-dihydroxypropanenitrile
CID 89493255
2-hydroxy-2-methylpropanenitrile;trimethylsilane
CID 174744740
2-cyanopropan-2-yl 2,2,2-trifluoroethanedithioate
CID 58759112
1,1,1-trifluoro-2,2-dimethylpropane;2,3,3-trimethylbutan-2-ol
CID 167694152
2-hydroxy-2-methylpentanedinitrile
CID 23346026

Frequently Asked Questions

What is the IUPAC name of (2S)-3,3,3-trifluoro-2-hydroxy-2-methylpropanenitrile?
The IUPAC name of (2S)-3,3,3-trifluoro-2-hydroxy-2-methylpropanenitrile (CID 10285802) is (2S)-3,3,3-trifluoro-2-hydroxy-2-methylpropanenitrile.
What is the SMILES notation for (2S)-3,3,3-trifluoro-2-hydroxy-2-methylpropanenitrile?
The canonical SMILES for (2S)-3,3,3-trifluoro-2-hydroxy-2-methylpropanenitrile is C[C@](O)(C#N)C(F)(F)F.
What is the InChIKey of (2S)-3,3,3-trifluoro-2-hydroxy-2-methylpropanenitrile?
The InChIKey is XDCMNDCKYSQKAX-VKHMYHEASA-N. The full InChI is InChI=1S/C4H4F3NO/c1-3(9,2-8)4(5,6)7/h9H,1H3/t3-/m0/s1.
What are the key properties of (2S)-3,3,3-trifluoro-2-hydroxy-2-methylpropanenitrile?
(2S)-3,3,3-trifluoro-2-hydroxy-2-methylpropanenitrile has a molecular weight of 139.08 g/mol, XLogP of 0.82, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3,3,3-trifluoro-2-hydroxy-2-methylpropanenitrile is sourced from PubChem (CID 10285802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).