4-(3-hydroxy-3-methylpyrrolidin-1-yl)-2-(trifluoromethyl)benzonitrile

C13H13F3N2O — CID 103868182

IUPAC4-(3-hydroxy-3-methylpyrrolidin-1-yl)-2-(trifluoromethyl)benzonitrile
SMILESCC1(O)CCN(c2ccc(C#N)c(C(F)(F)F)c2)C1
InChIInChI=1S/C13H13F3N2O/c1-12(19)4-5-18(8-12)10-3-2-9(7-17)11(6-10)13(14,15)16/h2-3,6,19H,4-5,8H2,1H3
InChIKeyXHTHEALDNXWBPS-UHFFFAOYSA-N
MW270.25 g/mol
LogP2.54
Rot. Bonds1

About 4-(3-hydroxy-3-methylpyrrolidin-1-yl)-2-(trifluoromethyl)benzonitrile

4-(3-hydroxy-3-methylpyrrolidin-1-yl)-2-(trifluoromethyl)benzonitrile (PubChem CID 103868182) has the molecular formula C13H13F3N2O and a molecular weight of 270.25 g/mol. Its IUPAC name is 4-(3-hydroxy-3-methylpyrrolidin-1-yl)-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-(3-hydroxy-3-methylpyrrolidin-1-yl)-2-(trifluoromethyl)benzonitrile
PubChem CID103868182
Molecular FormulaC13H13F3N2O
Molecular Weight270.25 g/mol
Exact Mass270.10
IUPAC Name4-(3-hydroxy-3-methylpyrrolidin-1-yl)-2-(trifluoromethyl)benzonitrile
SMILESCC1(O)CCN(c2ccc(C#N)c(C(F)(F)F)c2)C1
InChIInChI=1S/C13H13F3N2O/c1-12(19)4-5-18(8-12)10-3-2-9(7-17)11(6-10)13(14,15)16/h2-3,6,19H,4-5,8H2,1H3
InChIKeyXHTHEALDNXWBPS-UHFFFAOYSA-N
XLogP2.54
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.25
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-(3-hydroxy-3-methylpyrrolidin-1-yl)-2-(trifluoromethyl)benzonitrile 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

4-(4-hydroxy-4-methylpiperidin-1-yl)-2-(trifluoromethyl)benzonitrile
CID 80702838
4-(4-hydroxy-3,3-dimethylpiperidin-1-yl)-2-(trifluoromethyl)benzonitrile
CID 138991932
4-(3-methoxy-3-methylpiperidin-1-yl)-2-(trifluoromethyl)benzonitrile
CID 107392587
3-amino-1-[4-cyano-3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid
CID 107325367
4-(azepan-1-yl)-2-(trifluoromethyl)benzonitrile
CID 43320619
4-(3-hydroxy-3-methylpyrrolidin-1-yl)-2-(trifluoromethyl)benzenecarboximidamide
CID 103356345
4-(1,1-dioxo-1,4-thiazinan-4-yl)-2-(trifluoromethyl)benzonitrile
CID 43581814
4-thiomorpholin-4-yl-2-(trifluoromethyl)benzonitrile
CID 43138542
N'-hydroxy-5-(3-hydroxy-3-methylpyrrolidin-1-yl)-2-(trifluoromethyl)benzenecarboximidamide
CID 103356289
4-(1-oxo-1,4-thiazinan-4-yl)-2-(trifluoromethyl)benzonitrile
CID 60584985
4-piperazin-1-yl-2-(trifluoromethyl)benzonitrile;hydrochloride
CID 11403582
4-(3,6-dihydro-2H-pyridin-1-yl)-2-(trifluoromethyl)benzonitrile
CID 115969562

Frequently Asked Questions

What is the IUPAC name of 4-(3-hydroxy-3-methylpyrrolidin-1-yl)-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-(3-hydroxy-3-methylpyrrolidin-1-yl)-2-(trifluoromethyl)benzonitrile (CID 103868182) is 4-(3-hydroxy-3-methylpyrrolidin-1-yl)-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-(3-hydroxy-3-methylpyrrolidin-1-yl)-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-(3-hydroxy-3-methylpyrrolidin-1-yl)-2-(trifluoromethyl)benzonitrile is CC1(O)CCN(c2ccc(C#N)c(C(F)(F)F)c2)C1.
What is the InChIKey of 4-(3-hydroxy-3-methylpyrrolidin-1-yl)-2-(trifluoromethyl)benzonitrile?
The InChIKey is XHTHEALDNXWBPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2O/c1-12(19)4-5-18(8-12)10-3-2-9(7-17)11(6-10)13(14,15)16/h2-3,6,19H,4-5,8H2,1H3.
What are the key properties of 4-(3-hydroxy-3-methylpyrrolidin-1-yl)-2-(trifluoromethyl)benzonitrile?
4-(3-hydroxy-3-methylpyrrolidin-1-yl)-2-(trifluoromethyl)benzonitrile has a molecular weight of 270.25 g/mol, XLogP of 2.54, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-hydroxy-3-methylpyrrolidin-1-yl)-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 103868182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).