4-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-2,2-dimethylbutanenitrile

C11H17F3N2O — CID 113339919

IUPAC4-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-2,2-dimethylbutanenitrile
SMILESCC(C)(C#N)CCN1CCC(O)(C(F)(F)F)C1
InChIInChI=1S/C11H17F3N2O/c1-9(2,7-15)3-5-16-6-4-10(17,8-16)11(12,13)14/h17H,3-6,8H2,1-2H3
InChIKeyXGYKEFQBACPTCC-UHFFFAOYSA-N
MW250.26 g/mol
LogP1.93
Rot. Bonds3

About 4-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-2,2-dimethylbutanenitrile

4-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-2,2-dimethylbutanenitrile (PubChem CID 113339919) has the molecular formula C11H17F3N2O and a molecular weight of 250.26 g/mol. Its IUPAC name is 4-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-2,2-dimethylbutanenitrile.

Molecular Properties

Compound Name4-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-2,2-dimethylbutanenitrile
PubChem CID113339919
Molecular FormulaC11H17F3N2O
Molecular Weight250.26 g/mol
Exact Mass250.13
IUPAC Name4-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-2,2-dimethylbutanenitrile
SMILESCC(C)(C#N)CCN1CCC(O)(C(F)(F)F)C1
InChIInChI=1S/C11H17F3N2O/c1-9(2,7-15)3-5-16-6-4-10(17,8-16)11(12,13)14/h17H,3-6,8H2,1-2H3
InChIKeyXGYKEFQBACPTCC-UHFFFAOYSA-N
XLogP1.93
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.26
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Ethane;1-methyl-3-(trifluoromethyl)pyrrolidin-3-ol
CID 164869971
5-[3-Hydroxy-3-(trifluoromethyl)pyrrolidin-1-YL]pentanenitrile
CID 86778545
5-[(3S)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]pentanenitrile
CID 97855558
5-[(3R)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]pentanenitrile
CID 97855559
3-Methyl-1-(4,4,4-trifluorobutyl)pyrrolidin-3-ol
CID 103358047
3,3,3-Trifluoro-2-[(3-hydroxy-3-methylpyrrolidin-1-yl)methyl]propanenitrile
CID 103368051
3-[3-Hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]propanenitrile
CID 126773543
3-Fluoro-1-(2-hydroxy-2-methylpropyl)pyrrolidine-3-carbonitrile
CID 126992952
2-[3-Hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]propanenitrile
CID 130166854
3-Hydroxy-1-(2-methylpropyl)pyrrolidine-3-carbonitrile
CID 131441255
3-(Difluoromethyl)-1-methylpyrrolidin-3-ol;ethane
CID 178114831
4-(3-Hydroxy-3-methylpyrrolidin-1-yl)butanenitrile
CID 103728413

Frequently Asked Questions

What is the IUPAC name of 4-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-2,2-dimethylbutanenitrile?
The IUPAC name of 4-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-2,2-dimethylbutanenitrile (CID 113339919) is 4-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-2,2-dimethylbutanenitrile.
What is the SMILES notation for 4-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-2,2-dimethylbutanenitrile?
The canonical SMILES for 4-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-2,2-dimethylbutanenitrile is CC(C)(C#N)CCN1CCC(O)(C(F)(F)F)C1.
What is the InChIKey of 4-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-2,2-dimethylbutanenitrile?
The InChIKey is XGYKEFQBACPTCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3N2O/c1-9(2,7-15)3-5-16-6-4-10(17,8-16)11(12,13)14/h17H,3-6,8H2,1-2H3.
What are the key properties of 4-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-2,2-dimethylbutanenitrile?
4-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-2,2-dimethylbutanenitrile has a molecular weight of 250.26 g/mol, XLogP of 1.93, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-2,2-dimethylbutanenitrile is sourced from PubChem (CID 113339919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).