4-(2,2,2-trifluoro-1-methoxyethyl)-1,2-dihydropyridine-2-carbonitrile

C9H9F3N2O — CID 162557062

IUPAC4-(2,2,2-trifluoro-1-methoxyethyl)-1,2-dihydropyridine-2-carbonitrile
SMILESCOC(C1=CC(C#N)NC=C1)C(F)(F)F
InChIInChI=1S/C9H9F3N2O/c1-15-8(9(10,11)12)6-2-3-14-7(4-6)5-13/h2-4,7-8,14H,1H3
InChIKeyUNUPMGFVSDAFGS-UHFFFAOYSA-N
MW218.18 g/mol
LogP1.50
Rot. Bonds2

About 4-(2,2,2-trifluoro-1-methoxyethyl)-1,2-dihydropyridine-2-carbonitrile

4-(2,2,2-trifluoro-1-methoxyethyl)-1,2-dihydropyridine-2-carbonitrile (PubChem CID 162557062) has the molecular formula C9H9F3N2O and a molecular weight of 218.18 g/mol. Its IUPAC name is 4-(2,2,2-trifluoro-1-methoxyethyl)-1,2-dihydropyridine-2-carbonitrile.

Molecular Properties

Compound Name4-(2,2,2-trifluoro-1-methoxyethyl)-1,2-dihydropyridine-2-carbonitrile
PubChem CID162557062
Molecular FormulaC9H9F3N2O
Molecular Weight218.18 g/mol
Exact Mass218.07
IUPAC Name4-(2,2,2-trifluoro-1-methoxyethyl)-1,2-dihydropyridine-2-carbonitrile
SMILESCOC(C1=CC(C#N)NC=C1)C(F)(F)F
InChIInChI=1S/C9H9F3N2O/c1-15-8(9(10,11)12)6-2-3-14-7(4-6)5-13/h2-4,7-8,14H,1H3
InChIKeyUNUPMGFVSDAFGS-UHFFFAOYSA-N
XLogP1.50
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.18
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2,2,2-trifluoro-1-methoxyethyl)-1,2-dihydropyridine-2-carbonitrile?
The IUPAC name of 4-(2,2,2-trifluoro-1-methoxyethyl)-1,2-dihydropyridine-2-carbonitrile (CID 162557062) is 4-(2,2,2-trifluoro-1-methoxyethyl)-1,2-dihydropyridine-2-carbonitrile.
What is the SMILES notation for 4-(2,2,2-trifluoro-1-methoxyethyl)-1,2-dihydropyridine-2-carbonitrile?
The canonical SMILES for 4-(2,2,2-trifluoro-1-methoxyethyl)-1,2-dihydropyridine-2-carbonitrile is COC(C1=CC(C#N)NC=C1)C(F)(F)F.
What is the InChIKey of 4-(2,2,2-trifluoro-1-methoxyethyl)-1,2-dihydropyridine-2-carbonitrile?
The InChIKey is UNUPMGFVSDAFGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3N2O/c1-15-8(9(10,11)12)6-2-3-14-7(4-6)5-13/h2-4,7-8,14H,1H3.
What are the key properties of 4-(2,2,2-trifluoro-1-methoxyethyl)-1,2-dihydropyridine-2-carbonitrile?
4-(2,2,2-trifluoro-1-methoxyethyl)-1,2-dihydropyridine-2-carbonitrile has a molecular weight of 218.18 g/mol, XLogP of 1.50, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2,2-trifluoro-1-methoxyethyl)-1,2-dihydropyridine-2-carbonitrile is sourced from PubChem (CID 162557062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).