3,3,3-trifluoro-2-[(1-oxophthalazin-2-yl)methyl]propanenitrile

C12H8F3N3O — CID 103368068

IUPAC3,3,3-trifluoro-2-[(1-oxophthalazin-2-yl)methyl]propanenitrile
SMILESN#CC(Cn1ncc2ccccc2c1=O)C(F)(F)F
InChIInChI=1S/C12H8F3N3O/c13-12(14,15)9(5-16)7-18-11(19)10-4-2-1-3-8(10)6-17-18/h1-4,6,9H,7H2
InChIKeySCICZZARCXREKC-UHFFFAOYSA-N
MW267.21 g/mol
LogP2.10
Rot. Bonds2

About 3,3,3-trifluoro-2-[(1-oxophthalazin-2-yl)methyl]propanenitrile

3,3,3-trifluoro-2-[(1-oxophthalazin-2-yl)methyl]propanenitrile (PubChem CID 103368068) has the molecular formula C12H8F3N3O and a molecular weight of 267.21 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[(1-oxophthalazin-2-yl)methyl]propanenitrile.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[(1-oxophthalazin-2-yl)methyl]propanenitrile
PubChem CID103368068
Molecular FormulaC12H8F3N3O
Molecular Weight267.21 g/mol
Exact Mass267.06
IUPAC Name3,3,3-trifluoro-2-[(1-oxophthalazin-2-yl)methyl]propanenitrile
SMILESN#CC(Cn1ncc2ccccc2c1=O)C(F)(F)F
InChIInChI=1S/C12H8F3N3O/c13-12(14,15)9(5-16)7-18-11(19)10-4-2-1-3-8(10)6-17-18/h1-4,6,9H,7H2
InChIKeySCICZZARCXREKC-UHFFFAOYSA-N
XLogP2.10
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.21
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3,3,3-trifluoro-2-[(1-oxophthalazin-2-yl)methyl]propanenitrile 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 3,3,3-trifluoro-2-[(1-oxophthalazin-2-yl)methyl]propanenitrile?
The IUPAC name of 3,3,3-trifluoro-2-[(1-oxophthalazin-2-yl)methyl]propanenitrile (CID 103368068) is 3,3,3-trifluoro-2-[(1-oxophthalazin-2-yl)methyl]propanenitrile.
What is the SMILES notation for 3,3,3-trifluoro-2-[(1-oxophthalazin-2-yl)methyl]propanenitrile?
The canonical SMILES for 3,3,3-trifluoro-2-[(1-oxophthalazin-2-yl)methyl]propanenitrile is N#CC(Cn1ncc2ccccc2c1=O)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-[(1-oxophthalazin-2-yl)methyl]propanenitrile?
The InChIKey is SCICZZARCXREKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F3N3O/c13-12(14,15)9(5-16)7-18-11(19)10-4-2-1-3-8(10)6-17-18/h1-4,6,9H,7H2.
What are the key properties of 3,3,3-trifluoro-2-[(1-oxophthalazin-2-yl)methyl]propanenitrile?
3,3,3-trifluoro-2-[(1-oxophthalazin-2-yl)methyl]propanenitrile has a molecular weight of 267.21 g/mol, XLogP of 2.10, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-[(1-oxophthalazin-2-yl)methyl]propanenitrile is sourced from PubChem (CID 103368068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).