3,3,3-trifluoro-2-[(3-hydroxy-3-methylpyrrolidin-1-yl)methyl]propanenitrile

C9H13F3N2O — CID 103368051

IUPAC3,3,3-trifluoro-2-[(3-hydroxy-3-methylpyrrolidin-1-yl)methyl]propanenitrile
SMILESCC1(O)CCN(CC(C#N)C(F)(F)F)C1
InChIInChI=1S/C9H13F3N2O/c1-8(15)2-3-14(6-8)5-7(4-13)9(10,11)12/h7,15H,2-3,5-6H2,1H3
InChIKeyPTVJXQJXNGCAMM-UHFFFAOYSA-N
MW222.21 g/mol
LogP1.15
Rot. Bonds2

About 3,3,3-trifluoro-2-[(3-hydroxy-3-methylpyrrolidin-1-yl)methyl]propanenitrile

3,3,3-trifluoro-2-[(3-hydroxy-3-methylpyrrolidin-1-yl)methyl]propanenitrile (PubChem CID 103368051) has the molecular formula C9H13F3N2O and a molecular weight of 222.21 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[(3-hydroxy-3-methylpyrrolidin-1-yl)methyl]propanenitrile.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[(3-hydroxy-3-methylpyrrolidin-1-yl)methyl]propanenitrile
PubChem CID103368051
Molecular FormulaC9H13F3N2O
Molecular Weight222.21 g/mol
Exact Mass222.10
IUPAC Name3,3,3-trifluoro-2-[(3-hydroxy-3-methylpyrrolidin-1-yl)methyl]propanenitrile
SMILESCC1(O)CCN(CC(C#N)C(F)(F)F)C1
InChIInChI=1S/C9H13F3N2O/c1-8(15)2-3-14(6-8)5-7(4-13)9(10,11)12/h7,15H,2-3,5-6H2,1H3
InChIKeyPTVJXQJXNGCAMM-UHFFFAOYSA-N
XLogP1.15
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.21
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3,3,3-trifluoro-2-[(3-hydroxy-3-methylpyrrolidin-1-yl)methyl]propanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-Methyl-3-(trifluoromethyl)pyrrolidin-3-ol
CID 59504971
1-Propan-2-yl-3-(trifluoromethyl)pyrrolidin-3-ol
CID 61978000
3-(Difluoromethyl)-1-propan-2-ylpyrrolidin-3-ol
CID 80605832
(3R)-1-methyl-3-(trifluoromethyl)pyrrolidin-3-ol
CID 94910943
(3S)-1-methyl-3-(trifluoromethyl)pyrrolidin-3-ol
CID 94910944
3-Methyl-1-(1,1,1-trifluoro-3-methylbutan-2-yl)pyrrolidin-3-ol
CID 117706292
3-Methyl-1-(1,1,1-trifluoropropan-2-yl)pyrrolidin-3-ol
CID 117709648
1-Ethyl-3-(trifluoromethyl)pyrrolidin-3-ol
CID 124199965
1-(2-Methylpropyl)-3-(trifluoromethyl)pyrrolidin-3-ol
CID 127394866
1-Propyl-3-(trifluoromethyl)pyrrolidin-3-ol
CID 130161553
(3S)-1-propan-2-yl-3-(trifluoromethyl)pyrrolidin-3-ol
CID 141676333
(3R)-1-propan-2-yl-3-(trifluoromethyl)pyrrolidin-3-ol
CID 141676339

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[(3-hydroxy-3-methylpyrrolidin-1-yl)methyl]propanenitrile?
The IUPAC name of 3,3,3-trifluoro-2-[(3-hydroxy-3-methylpyrrolidin-1-yl)methyl]propanenitrile (CID 103368051) is 3,3,3-trifluoro-2-[(3-hydroxy-3-methylpyrrolidin-1-yl)methyl]propanenitrile.
What is the SMILES notation for 3,3,3-trifluoro-2-[(3-hydroxy-3-methylpyrrolidin-1-yl)methyl]propanenitrile?
The canonical SMILES for 3,3,3-trifluoro-2-[(3-hydroxy-3-methylpyrrolidin-1-yl)methyl]propanenitrile is CC1(O)CCN(CC(C#N)C(F)(F)F)C1.
What is the InChIKey of 3,3,3-trifluoro-2-[(3-hydroxy-3-methylpyrrolidin-1-yl)methyl]propanenitrile?
The InChIKey is PTVJXQJXNGCAMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N2O/c1-8(15)2-3-14(6-8)5-7(4-13)9(10,11)12/h7,15H,2-3,5-6H2,1H3.
What are the key properties of 3,3,3-trifluoro-2-[(3-hydroxy-3-methylpyrrolidin-1-yl)methyl]propanenitrile?
3,3,3-trifluoro-2-[(3-hydroxy-3-methylpyrrolidin-1-yl)methyl]propanenitrile has a molecular weight of 222.21 g/mol, XLogP of 1.15, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-[(3-hydroxy-3-methylpyrrolidin-1-yl)methyl]propanenitrile is sourced from PubChem (CID 103368051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).