1-methyl-4-(2,2,2-trifluoro-1-hydroxyethyl)-2H-pyridine-2-carbonitrile

C9H9F3N2O — CID 162586390

IUPAC1-methyl-4-(2,2,2-trifluoro-1-hydroxyethyl)-2H-pyridine-2-carbonitrile
SMILESCN1C=CC(C(O)C(F)(F)F)=CC1C#N
InChIInChI=1S/C9H9F3N2O/c1-14-3-2-6(4-7(14)5-13)8(15)9(10,11)12/h2-4,7-8,15H,1H3
InChIKeyGCPRHLDKRCWVSN-UHFFFAOYSA-N
MW218.18 g/mol
LogP1.19
Rot. Bonds1

About 1-methyl-4-(2,2,2-trifluoro-1-hydroxyethyl)-2H-pyridine-2-carbonitrile

1-methyl-4-(2,2,2-trifluoro-1-hydroxyethyl)-2H-pyridine-2-carbonitrile (PubChem CID 162586390) has the molecular formula C9H9F3N2O and a molecular weight of 218.18 g/mol. Its IUPAC name is 1-methyl-4-(2,2,2-trifluoro-1-hydroxyethyl)-2H-pyridine-2-carbonitrile.

Molecular Properties

Compound Name1-methyl-4-(2,2,2-trifluoro-1-hydroxyethyl)-2H-pyridine-2-carbonitrile
PubChem CID162586390
Molecular FormulaC9H9F3N2O
Molecular Weight218.18 g/mol
Exact Mass218.07
IUPAC Name1-methyl-4-(2,2,2-trifluoro-1-hydroxyethyl)-2H-pyridine-2-carbonitrile
SMILESCN1C=CC(C(O)C(F)(F)F)=CC1C#N
InChIInChI=1S/C9H9F3N2O/c1-14-3-2-6(4-7(14)5-13)8(15)9(10,11)12/h2-4,7-8,15H,1H3
InChIKeyGCPRHLDKRCWVSN-UHFFFAOYSA-N
XLogP1.19
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.18
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2,2,2-trifluoro-1-hydroxyethyl)-2H-pyridin-1-ide-2-carbonitrile
CID 143808997
4-(2,2,2-Trifluoro-1-hydroxyethyl)-1,2-dihydropyridine-2-carbonitrile
CID 143808998

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-(2,2,2-trifluoro-1-hydroxyethyl)-2H-pyridine-2-carbonitrile?
The IUPAC name of 1-methyl-4-(2,2,2-trifluoro-1-hydroxyethyl)-2H-pyridine-2-carbonitrile (CID 162586390) is 1-methyl-4-(2,2,2-trifluoro-1-hydroxyethyl)-2H-pyridine-2-carbonitrile.
What is the SMILES notation for 1-methyl-4-(2,2,2-trifluoro-1-hydroxyethyl)-2H-pyridine-2-carbonitrile?
The canonical SMILES for 1-methyl-4-(2,2,2-trifluoro-1-hydroxyethyl)-2H-pyridine-2-carbonitrile is CN1C=CC(C(O)C(F)(F)F)=CC1C#N.
What is the InChIKey of 1-methyl-4-(2,2,2-trifluoro-1-hydroxyethyl)-2H-pyridine-2-carbonitrile?
The InChIKey is GCPRHLDKRCWVSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3N2O/c1-14-3-2-6(4-7(14)5-13)8(15)9(10,11)12/h2-4,7-8,15H,1H3.
What are the key properties of 1-methyl-4-(2,2,2-trifluoro-1-hydroxyethyl)-2H-pyridine-2-carbonitrile?
1-methyl-4-(2,2,2-trifluoro-1-hydroxyethyl)-2H-pyridine-2-carbonitrile has a molecular weight of 218.18 g/mol, XLogP of 1.19, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(2,2,2-trifluoro-1-hydroxyethyl)-2H-pyridine-2-carbonitrile is sourced from PubChem (CID 162586390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).