3-hydroxy-2-propan-2-yl-3-(trifluoromethyl)pyrrolidine-1-carbonitrile

C9H13F3N2O — CID 166040227

IUPAC3-hydroxy-2-propan-2-yl-3-(trifluoromethyl)pyrrolidine-1-carbonitrile
SMILESCC(C)C1N(C#N)CCC1(O)C(F)(F)F
InChIInChI=1S/C9H13F3N2O/c1-6(2)7-8(15,9(10,11)12)3-4-14(7)5-13/h6-7,15H,3-4H2,1-2H3
InChIKeyKWIPGXUTUHRCLD-UHFFFAOYSA-N
MW222.21 g/mol
LogP1.49
Rot. Bonds1

About 3-hydroxy-2-propan-2-yl-3-(trifluoromethyl)pyrrolidine-1-carbonitrile

3-hydroxy-2-propan-2-yl-3-(trifluoromethyl)pyrrolidine-1-carbonitrile (PubChem CID 166040227) has the molecular formula C9H13F3N2O and a molecular weight of 222.21 g/mol. Its IUPAC name is 3-hydroxy-2-propan-2-yl-3-(trifluoromethyl)pyrrolidine-1-carbonitrile.

Molecular Properties

Compound Name3-hydroxy-2-propan-2-yl-3-(trifluoromethyl)pyrrolidine-1-carbonitrile
PubChem CID166040227
Molecular FormulaC9H13F3N2O
Molecular Weight222.21 g/mol
Exact Mass222.10
IUPAC Name3-hydroxy-2-propan-2-yl-3-(trifluoromethyl)pyrrolidine-1-carbonitrile
SMILESCC(C)C1N(C#N)CCC1(O)C(F)(F)F
InChIInChI=1S/C9H13F3N2O/c1-6(2)7-8(15,9(10,11)12)3-4-14(7)5-13/h6-7,15H,3-4H2,1-2H3
InChIKeyKWIPGXUTUHRCLD-UHFFFAOYSA-N
XLogP1.49
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.21
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

Analyze 3-hydroxy-2-propan-2-yl-3-(trifluoromethyl)pyrrolidine-1-carbonitrile with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-propan-2-yl-3-(trifluoromethyl)pyrrolidine-1-carbonitrile?
The IUPAC name of 3-hydroxy-2-propan-2-yl-3-(trifluoromethyl)pyrrolidine-1-carbonitrile (CID 166040227) is 3-hydroxy-2-propan-2-yl-3-(trifluoromethyl)pyrrolidine-1-carbonitrile.
What is the SMILES notation for 3-hydroxy-2-propan-2-yl-3-(trifluoromethyl)pyrrolidine-1-carbonitrile?
The canonical SMILES for 3-hydroxy-2-propan-2-yl-3-(trifluoromethyl)pyrrolidine-1-carbonitrile is CC(C)C1N(C#N)CCC1(O)C(F)(F)F.
What is the InChIKey of 3-hydroxy-2-propan-2-yl-3-(trifluoromethyl)pyrrolidine-1-carbonitrile?
The InChIKey is KWIPGXUTUHRCLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N2O/c1-6(2)7-8(15,9(10,11)12)3-4-14(7)5-13/h6-7,15H,3-4H2,1-2H3.
What are the key properties of 3-hydroxy-2-propan-2-yl-3-(trifluoromethyl)pyrrolidine-1-carbonitrile?
3-hydroxy-2-propan-2-yl-3-(trifluoromethyl)pyrrolidine-1-carbonitrile has a molecular weight of 222.21 g/mol, XLogP of 1.49, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-propan-2-yl-3-(trifluoromethyl)pyrrolidine-1-carbonitrile is sourced from PubChem (CID 166040227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).