1-(trifluoromethyl)-3H-benzo[g]phthalazin-4-one

C13H7F3N2O — CID 166936127

IUPAC1-(trifluoromethyl)-3H-benzo[g]phthalazin-4-one
SMILESO=c1[nH]nc(C(F)(F)F)c2cc3ccccc3cc12
InChIInChI=1S/C13H7F3N2O/c14-13(15,16)11-9-5-7-3-1-2-4-8(7)6-10(9)12(19)18-17-11/h1-6H,(H,18,19)
InChIKeyFXSZLWIFHZKKJQ-UHFFFAOYSA-N
MW264.21 g/mol
LogP3.10
Rot. Bonds

About 1-(trifluoromethyl)-3H-benzo[g]phthalazin-4-one

1-(trifluoromethyl)-3H-benzo[g]phthalazin-4-one (PubChem CID 166936127) has the molecular formula C13H7F3N2O and a molecular weight of 264.21 g/mol. Its IUPAC name is 1-(trifluoromethyl)-3H-benzo[g]phthalazin-4-one.

Molecular Properties

Compound Name1-(trifluoromethyl)-3H-benzo[g]phthalazin-4-one
PubChem CID166936127
Molecular FormulaC13H7F3N2O
Molecular Weight264.21 g/mol
Exact Mass264.05
IUPAC Name1-(trifluoromethyl)-3H-benzo[g]phthalazin-4-one
SMILESO=c1[nH]nc(C(F)(F)F)c2cc3ccccc3cc12
InChIInChI=1S/C13H7F3N2O/c14-13(15,16)11-9-5-7-3-1-2-4-8(7)6-10(9)12(19)18-17-11/h1-6H,(H,18,19)
InChIKeyFXSZLWIFHZKKJQ-UHFFFAOYSA-N
XLogP3.10
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.21
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(trifluoromethyl)-3H-benzo[g]phthalazin-4-one?
The IUPAC name of 1-(trifluoromethyl)-3H-benzo[g]phthalazin-4-one (CID 166936127) is 1-(trifluoromethyl)-3H-benzo[g]phthalazin-4-one.
What is the SMILES notation for 1-(trifluoromethyl)-3H-benzo[g]phthalazin-4-one?
The canonical SMILES for 1-(trifluoromethyl)-3H-benzo[g]phthalazin-4-one is O=c1[nH]nc(C(F)(F)F)c2cc3ccccc3cc12.
What is the InChIKey of 1-(trifluoromethyl)-3H-benzo[g]phthalazin-4-one?
The InChIKey is FXSZLWIFHZKKJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7F3N2O/c14-13(15,16)11-9-5-7-3-1-2-4-8(7)6-10(9)12(19)18-17-11/h1-6H,(H,18,19).
What are the key properties of 1-(trifluoromethyl)-3H-benzo[g]phthalazin-4-one?
1-(trifluoromethyl)-3H-benzo[g]phthalazin-4-one has a molecular weight of 264.21 g/mol, XLogP of 3.10, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(trifluoromethyl)-3H-benzo[g]phthalazin-4-one is sourced from PubChem (CID 166936127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).