4-[[2-(trifluoromethyl)phenyl]methyl]-2H-phthalazin-1-one

C16H11F3N2O — CID 82371100

IUPAC4-[[2-(trifluoromethyl)phenyl]methyl]-2H-phthalazin-1-one
SMILESO=c1[nH]nc(Cc2ccccc2C(F)(F)F)c2ccccc12
InChIInChI=1S/C16H11F3N2O/c17-16(18,19)13-8-4-1-5-10(13)9-14-11-6-2-3-7-12(11)15(22)21-20-14/h1-8H,9H2,(H,21,22)
InChIKeyXSHSZPLFUTYFPP-UHFFFAOYSA-N
MW304.27 g/mol
LogP3.53
Rot. Bonds2

About 4-[[2-(trifluoromethyl)phenyl]methyl]-2H-phthalazin-1-one

4-[[2-(trifluoromethyl)phenyl]methyl]-2H-phthalazin-1-one (PubChem CID 82371100) has the molecular formula C16H11F3N2O and a molecular weight of 304.27 g/mol. Its IUPAC name is 4-[[2-(trifluoromethyl)phenyl]methyl]-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[[2-(trifluoromethyl)phenyl]methyl]-2H-phthalazin-1-one
PubChem CID82371100
Molecular FormulaC16H11F3N2O
Molecular Weight304.27 g/mol
Exact Mass304.08
IUPAC Name4-[[2-(trifluoromethyl)phenyl]methyl]-2H-phthalazin-1-one
SMILESO=c1[nH]nc(Cc2ccccc2C(F)(F)F)c2ccccc12
InChIInChI=1S/C16H11F3N2O/c17-16(18,19)13-8-4-1-5-10(13)9-14-11-6-2-3-7-12(11)15(22)21-20-14/h1-8H,9H2,(H,21,22)
InChIKeyXSHSZPLFUTYFPP-UHFFFAOYSA-N
XLogP3.53
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.27
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(trifluoromethyl)phenyl]methyl]-2H-phthalazin-1-one?
The IUPAC name of 4-[[2-(trifluoromethyl)phenyl]methyl]-2H-phthalazin-1-one (CID 82371100) is 4-[[2-(trifluoromethyl)phenyl]methyl]-2H-phthalazin-1-one.
What is the SMILES notation for 4-[[2-(trifluoromethyl)phenyl]methyl]-2H-phthalazin-1-one?
The canonical SMILES for 4-[[2-(trifluoromethyl)phenyl]methyl]-2H-phthalazin-1-one is O=c1[nH]nc(Cc2ccccc2C(F)(F)F)c2ccccc12.
What is the InChIKey of 4-[[2-(trifluoromethyl)phenyl]methyl]-2H-phthalazin-1-one?
The InChIKey is XSHSZPLFUTYFPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F3N2O/c17-16(18,19)13-8-4-1-5-10(13)9-14-11-6-2-3-7-12(11)15(22)21-20-14/h1-8H,9H2,(H,21,22).
What are the key properties of 4-[[2-(trifluoromethyl)phenyl]methyl]-2H-phthalazin-1-one?
4-[[2-(trifluoromethyl)phenyl]methyl]-2H-phthalazin-1-one has a molecular weight of 304.27 g/mol, XLogP of 3.53, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(trifluoromethyl)phenyl]methyl]-2H-phthalazin-1-one is sourced from PubChem (CID 82371100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).