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

C8H7F3N2O — CID 143808998

IUPAC4-(2,2,2-trifluoro-1-hydroxyethyl)-1,2-dihydropyridine-2-carbonitrile
SMILESN#CC1C=C(C(O)C(F)(F)F)C=CN1
InChIInChI=1S/C8H7F3N2O/c9-8(10,11)7(14)5-1-2-13-6(3-5)4-12/h1-3,6-7,13-14H
InChIKeyVRMBEYHEPGGMLH-UHFFFAOYSA-N
MW204.15 g/mol
LogP0.85
Rot. Bonds1

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

4-(2,2,2-trifluoro-1-hydroxyethyl)-1,2-dihydropyridine-2-carbonitrile (PubChem CID 143808998) has the molecular formula C8H7F3N2O and a molecular weight of 204.15 g/mol. Its IUPAC name is 4-(2,2,2-trifluoro-1-hydroxyethyl)-1,2-dihydropyridine-2-carbonitrile.

Molecular Properties

Compound Name4-(2,2,2-trifluoro-1-hydroxyethyl)-1,2-dihydropyridine-2-carbonitrile
PubChem CID143808998
Molecular FormulaC8H7F3N2O
Molecular Weight204.15 g/mol
Exact Mass204.05
IUPAC Name4-(2,2,2-trifluoro-1-hydroxyethyl)-1,2-dihydropyridine-2-carbonitrile
SMILESN#CC1C=C(C(O)C(F)(F)F)C=CN1
InChIInChI=1S/C8H7F3N2O/c9-8(10,11)7(14)5-1-2-13-6(3-5)4-12/h1-3,6-7,13-14H
InChIKeyVRMBEYHEPGGMLH-UHFFFAOYSA-N
XLogP0.85
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.15
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2,2,2-trifluoro-1-hydroxyethyl)-1,2-dihydropyridine-2-carbonitrile?
The IUPAC name of 4-(2,2,2-trifluoro-1-hydroxyethyl)-1,2-dihydropyridine-2-carbonitrile (CID 143808998) is 4-(2,2,2-trifluoro-1-hydroxyethyl)-1,2-dihydropyridine-2-carbonitrile.
What is the SMILES notation for 4-(2,2,2-trifluoro-1-hydroxyethyl)-1,2-dihydropyridine-2-carbonitrile?
The canonical SMILES for 4-(2,2,2-trifluoro-1-hydroxyethyl)-1,2-dihydropyridine-2-carbonitrile is N#CC1C=C(C(O)C(F)(F)F)C=CN1.
What is the InChIKey of 4-(2,2,2-trifluoro-1-hydroxyethyl)-1,2-dihydropyridine-2-carbonitrile?
The InChIKey is VRMBEYHEPGGMLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F3N2O/c9-8(10,11)7(14)5-1-2-13-6(3-5)4-12/h1-3,6-7,13-14H.
What are the key properties of 4-(2,2,2-trifluoro-1-hydroxyethyl)-1,2-dihydropyridine-2-carbonitrile?
4-(2,2,2-trifluoro-1-hydroxyethyl)-1,2-dihydropyridine-2-carbonitrile has a molecular weight of 204.15 g/mol, XLogP of 0.85, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2,2-trifluoro-1-hydroxyethyl)-1,2-dihydropyridine-2-carbonitrile is sourced from PubChem (CID 143808998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).