2-[[benzyl(2,2,2-trifluoroethyl)amino]methyl]-4-methylphthalazin-1-one

C19H18F3N3O — CID 17451034

IUPAC2-[[benzyl(2,2,2-trifluoroethyl)amino]methyl]-4-methylphthalazin-1-one
SMILESCc1nn(CN(Cc2ccccc2)CC(F)(F)F)c(=O)c2ccccc12
InChIInChI=1S/C19H18F3N3O/c1-14-16-9-5-6-10-17(16)18(26)25(23-14)13-24(12-19(20,21)22)11-15-7-3-2-4-8-15/h2-10H,11-13H2,1H3
InChIKeyITKYZRJNVWFYFD-UHFFFAOYSA-N
MW361.37 g/mol
LogP3.73
Rot. Bonds5

About 2-[[benzyl(2,2,2-trifluoroethyl)amino]methyl]-4-methylphthalazin-1-one

2-[[benzyl(2,2,2-trifluoroethyl)amino]methyl]-4-methylphthalazin-1-one (PubChem CID 17451034) has the molecular formula C19H18F3N3O and a molecular weight of 361.37 g/mol. Its IUPAC name is 2-[[benzyl(2,2,2-trifluoroethyl)amino]methyl]-4-methylphthalazin-1-one.

Molecular Properties

Compound Name2-[[benzyl(2,2,2-trifluoroethyl)amino]methyl]-4-methylphthalazin-1-one
PubChem CID17451034
Molecular FormulaC19H18F3N3O
Molecular Weight361.37 g/mol
Exact Mass361.14
IUPAC Name2-[[benzyl(2,2,2-trifluoroethyl)amino]methyl]-4-methylphthalazin-1-one
SMILESCc1nn(CN(Cc2ccccc2)CC(F)(F)F)c(=O)c2ccccc12
InChIInChI=1S/C19H18F3N3O/c1-14-16-9-5-6-10-17(16)18(26)25(23-14)13-24(12-19(20,21)22)11-15-7-3-2-4-8-15/h2-10H,11-13H2,1H3
InChIKeyITKYZRJNVWFYFD-UHFFFAOYSA-N
XLogP3.73
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.37
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[benzyl(2,2,2-trifluoroethyl)amino]methyl]-4-methylphthalazin-1-one?
The IUPAC name of 2-[[benzyl(2,2,2-trifluoroethyl)amino]methyl]-4-methylphthalazin-1-one (CID 17451034) is 2-[[benzyl(2,2,2-trifluoroethyl)amino]methyl]-4-methylphthalazin-1-one.
What is the SMILES notation for 2-[[benzyl(2,2,2-trifluoroethyl)amino]methyl]-4-methylphthalazin-1-one?
The canonical SMILES for 2-[[benzyl(2,2,2-trifluoroethyl)amino]methyl]-4-methylphthalazin-1-one is Cc1nn(CN(Cc2ccccc2)CC(F)(F)F)c(=O)c2ccccc12.
What is the InChIKey of 2-[[benzyl(2,2,2-trifluoroethyl)amino]methyl]-4-methylphthalazin-1-one?
The InChIKey is ITKYZRJNVWFYFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N3O/c1-14-16-9-5-6-10-17(16)18(26)25(23-14)13-24(12-19(20,21)22)11-15-7-3-2-4-8-15/h2-10H,11-13H2,1H3.
What are the key properties of 2-[[benzyl(2,2,2-trifluoroethyl)amino]methyl]-4-methylphthalazin-1-one?
2-[[benzyl(2,2,2-trifluoroethyl)amino]methyl]-4-methylphthalazin-1-one has a molecular weight of 361.37 g/mol, XLogP of 3.73, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[benzyl(2,2,2-trifluoroethyl)amino]methyl]-4-methylphthalazin-1-one is sourced from PubChem (CID 17451034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).