4-oxo-N-[2-(2,2,2-trifluoroethoxy)phenyl]-3H-phthalazine-1-carboxamide

C17H12F3N3O3 — CID 33369765

IUPAC4-oxo-N-[2-(2,2,2-trifluoroethoxy)phenyl]-3H-phthalazine-1-carboxamide
SMILESO=C(Nc1ccccc1OCC(F)(F)F)c1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C17H12F3N3O3/c18-17(19,20)9-26-13-8-4-3-7-12(13)21-16(25)14-10-5-1-2-6-11(10)15(24)23-22-14/h1-8H,9H2,(H,21,25)(H,23,24)
InChIKeyZHWSORVRLXXLIV-UHFFFAOYSA-N
MW363.30 g/mol
LogP3.12
Rot. Bonds4

About 4-oxo-N-[2-(2,2,2-trifluoroethoxy)phenyl]-3H-phthalazine-1-carboxamide

4-oxo-N-[2-(2,2,2-trifluoroethoxy)phenyl]-3H-phthalazine-1-carboxamide (PubChem CID 33369765) has the molecular formula C17H12F3N3O3 and a molecular weight of 363.30 g/mol. Its IUPAC name is 4-oxo-N-[2-(2,2,2-trifluoroethoxy)phenyl]-3H-phthalazine-1-carboxamide.

Molecular Properties

Compound Name4-oxo-N-[2-(2,2,2-trifluoroethoxy)phenyl]-3H-phthalazine-1-carboxamide
PubChem CID33369765
Molecular FormulaC17H12F3N3O3
Molecular Weight363.30 g/mol
Exact Mass363.08
IUPAC Name4-oxo-N-[2-(2,2,2-trifluoroethoxy)phenyl]-3H-phthalazine-1-carboxamide
SMILESO=C(Nc1ccccc1OCC(F)(F)F)c1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C17H12F3N3O3/c18-17(19,20)9-26-13-8-4-3-7-12(13)21-16(25)14-10-5-1-2-6-11(10)15(24)23-22-14/h1-8H,9H2,(H,21,25)(H,23,24)
InChIKeyZHWSORVRLXXLIV-UHFFFAOYSA-N
XLogP3.12
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.30
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-oxo-N-[2-(2,2,2-trifluoroethoxy)phenyl]-3H-phthalazine-1-carboxamide?
The IUPAC name of 4-oxo-N-[2-(2,2,2-trifluoroethoxy)phenyl]-3H-phthalazine-1-carboxamide (CID 33369765) is 4-oxo-N-[2-(2,2,2-trifluoroethoxy)phenyl]-3H-phthalazine-1-carboxamide.
What is the SMILES notation for 4-oxo-N-[2-(2,2,2-trifluoroethoxy)phenyl]-3H-phthalazine-1-carboxamide?
The canonical SMILES for 4-oxo-N-[2-(2,2,2-trifluoroethoxy)phenyl]-3H-phthalazine-1-carboxamide is O=C(Nc1ccccc1OCC(F)(F)F)c1n[nH]c(=O)c2ccccc12.
What is the InChIKey of 4-oxo-N-[2-(2,2,2-trifluoroethoxy)phenyl]-3H-phthalazine-1-carboxamide?
The InChIKey is ZHWSORVRLXXLIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3N3O3/c18-17(19,20)9-26-13-8-4-3-7-12(13)21-16(25)14-10-5-1-2-6-11(10)15(24)23-22-14/h1-8H,9H2,(H,21,25)(H,23,24).
What are the key properties of 4-oxo-N-[2-(2,2,2-trifluoroethoxy)phenyl]-3H-phthalazine-1-carboxamide?
4-oxo-N-[2-(2,2,2-trifluoroethoxy)phenyl]-3H-phthalazine-1-carboxamide has a molecular weight of 363.30 g/mol, XLogP of 3.12, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-N-[2-(2,2,2-trifluoroethoxy)phenyl]-3H-phthalazine-1-carboxamide is sourced from PubChem (CID 33369765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).