2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-6-(trifluoromethyl)pyridine-3-carbonitrile

C13H14F3N3O — CID 102780785

IUPAC2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-6-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCC1CCN(c2nc(C(F)(F)F)ccc2C#N)C1CO
InChIInChI=1S/C13H14F3N3O/c1-8-4-5-19(10(8)7-20)12-9(6-17)2-3-11(18-12)13(14,15)16/h2-3,8,10,20H,4-5,7H2,1H3
InChIKeyZXJGLNOZWDQKRW-UHFFFAOYSA-N
MW285.27 g/mol
LogP2.18
Rot. Bonds2

About 2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-6-(trifluoromethyl)pyridine-3-carbonitrile

2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-6-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 102780785) has the molecular formula C13H14F3N3O and a molecular weight of 285.27 g/mol. Its IUPAC name is 2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-6-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-6-(trifluoromethyl)pyridine-3-carbonitrile
PubChem CID102780785
Molecular FormulaC13H14F3N3O
Molecular Weight285.27 g/mol
Exact Mass285.11
IUPAC Name2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-6-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCC1CCN(c2nc(C(F)(F)F)ccc2C#N)C1CO
InChIInChI=1S/C13H14F3N3O/c1-8-4-5-19(10(8)7-20)12-9(6-17)2-3-11(18-12)13(14,15)16/h2-3,8,10,20H,4-5,7H2,1H3
InChIKeyZXJGLNOZWDQKRW-UHFFFAOYSA-N
XLogP2.18
TPSA60.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.27
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(aminomethyl)-3-methylpiperidin-1-yl]-6-(trifluoromethyl)pyridine-3-carbonitrile
CID 79875877
2-[3-(hydroxymethyl)pyrrolidin-1-yl]-6-(trifluoromethyl)pyridine-3-carbonitrile
CID 78998870
2-(3,4-dimethylpyrrolidin-1-yl)-6-(trifluoromethyl)pyridine-3-carbonitrile
CID 79035367
2-(2-ethylazepan-1-yl)-6-(trifluoromethyl)pyridine-3-carbonitrile
CID 104689822
2-(2-methyl-3-oxopiperazin-1-yl)-6-(trifluoromethyl)pyridine-3-carbonitrile
CID 71977916
2-(2-formylpiperidin-1-yl)-6-(trifluoromethyl)pyridine-3-carbonitrile
CID 79876753
2-(2-acetylpiperidin-1-yl)-6-(trifluoromethyl)pyridine-3-carbonitrile
CID 79874356
2-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]-6-(trifluoromethyl)pyridine-3-carbonitrile
CID 102932757
2-bromo-3-fluoro-4-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]benzonitrile
CID 107534116
1-[3-cyano-6-(trifluoromethyl)-2-pyridinyl]-N-methylpyrrolidine-2-carboxamide
CID 78965989
3-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]pyridine-4-carbonitrile
CID 102780843
2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-6-(trifluoromethyl)pyridine-3-carbonitrile
CID 78966041

Frequently Asked Questions

What is the IUPAC name of 2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-6-(trifluoromethyl)pyridine-3-carbonitrile?
The IUPAC name of 2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-6-(trifluoromethyl)pyridine-3-carbonitrile (CID 102780785) is 2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-6-(trifluoromethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-6-(trifluoromethyl)pyridine-3-carbonitrile?
The canonical SMILES for 2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-6-(trifluoromethyl)pyridine-3-carbonitrile is CC1CCN(c2nc(C(F)(F)F)ccc2C#N)C1CO.
What is the InChIKey of 2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-6-(trifluoromethyl)pyridine-3-carbonitrile?
The InChIKey is ZXJGLNOZWDQKRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N3O/c1-8-4-5-19(10(8)7-20)12-9(6-17)2-3-11(18-12)13(14,15)16/h2-3,8,10,20H,4-5,7H2,1H3.
What are the key properties of 2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-6-(trifluoromethyl)pyridine-3-carbonitrile?
2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-6-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 285.27 g/mol, XLogP of 2.18, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-6-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 102780785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).