4-(1,1,1-trifluoropropan-2-yloxy)-1,2-dihydropyridine-2-carbonitrile

C9H9F3N2O — CID 143808999

IUPAC4-(1,1,1-trifluoropropan-2-yloxy)-1,2-dihydropyridine-2-carbonitrile
SMILESCC(OC1=CC(C#N)NC=C1)C(F)(F)F
InChIInChI=1S/C9H9F3N2O/c1-6(9(10,11)12)15-8-2-3-14-7(4-8)5-13/h2-4,6-7,14H,1H3
InChIKeyYIAAKQFPQUGQRC-UHFFFAOYSA-N
MW218.18 g/mol
LogP1.85
Rot. Bonds2

About 4-(1,1,1-trifluoropropan-2-yloxy)-1,2-dihydropyridine-2-carbonitrile

4-(1,1,1-trifluoropropan-2-yloxy)-1,2-dihydropyridine-2-carbonitrile (PubChem CID 143808999) has the molecular formula C9H9F3N2O and a molecular weight of 218.18 g/mol. Its IUPAC name is 4-(1,1,1-trifluoropropan-2-yloxy)-1,2-dihydropyridine-2-carbonitrile.

Molecular Properties

Compound Name4-(1,1,1-trifluoropropan-2-yloxy)-1,2-dihydropyridine-2-carbonitrile
PubChem CID143808999
Molecular FormulaC9H9F3N2O
Molecular Weight218.18 g/mol
Exact Mass218.07
IUPAC Name4-(1,1,1-trifluoropropan-2-yloxy)-1,2-dihydropyridine-2-carbonitrile
SMILESCC(OC1=CC(C#N)NC=C1)C(F)(F)F
InChIInChI=1S/C9H9F3N2O/c1-6(9(10,11)12)15-8-2-3-14-7(4-8)5-13/h2-4,6-7,14H,1H3
InChIKeyYIAAKQFPQUGQRC-UHFFFAOYSA-N
XLogP1.85
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 ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-(1,1,1-trifluoropropan-2-yloxy)-1,2-dihydropyridine-2-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(1,1,1-trifluoropropan-2-yloxy)-1,2-dihydropyridine-2-carbonitrile?
The IUPAC name of 4-(1,1,1-trifluoropropan-2-yloxy)-1,2-dihydropyridine-2-carbonitrile (CID 143808999) is 4-(1,1,1-trifluoropropan-2-yloxy)-1,2-dihydropyridine-2-carbonitrile.
What is the SMILES notation for 4-(1,1,1-trifluoropropan-2-yloxy)-1,2-dihydropyridine-2-carbonitrile?
The canonical SMILES for 4-(1,1,1-trifluoropropan-2-yloxy)-1,2-dihydropyridine-2-carbonitrile is CC(OC1=CC(C#N)NC=C1)C(F)(F)F.
What is the InChIKey of 4-(1,1,1-trifluoropropan-2-yloxy)-1,2-dihydropyridine-2-carbonitrile?
The InChIKey is YIAAKQFPQUGQRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3N2O/c1-6(9(10,11)12)15-8-2-3-14-7(4-8)5-13/h2-4,6-7,14H,1H3.
What are the key properties of 4-(1,1,1-trifluoropropan-2-yloxy)-1,2-dihydropyridine-2-carbonitrile?
4-(1,1,1-trifluoropropan-2-yloxy)-1,2-dihydropyridine-2-carbonitrile has a molecular weight of 218.18 g/mol, XLogP of 1.85, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1,1-trifluoropropan-2-yloxy)-1,2-dihydropyridine-2-carbonitrile is sourced from PubChem (CID 143808999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).