4-[3-(methylaminomethyl)-4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one

C17H18F3N3O — CID 59825256

IUPAC4-[3-(methylaminomethyl)-4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one
SMILESCNCc1cc(-c2n[nH]c(=O)c3c2CCCC3)ccc1C(F)(F)F
InChIInChI=1S/C17H18F3N3O/c1-21-9-11-8-10(6-7-14(11)17(18,19)20)15-12-4-2-3-5-13(12)16(24)23-22-15/h6-8,21H,2-5,9H2,1H3,(H,23,24)
InChIKeyRUZCNUKBLDELLW-UHFFFAOYSA-N
MW337.35 g/mol
LogP3.05
Rot. Bonds3

About 4-[3-(methylaminomethyl)-4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one

4-[3-(methylaminomethyl)-4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one (PubChem CID 59825256) has the molecular formula C17H18F3N3O and a molecular weight of 337.35 g/mol. Its IUPAC name is 4-[3-(methylaminomethyl)-4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[3-(methylaminomethyl)-4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one
PubChem CID59825256
Molecular FormulaC17H18F3N3O
Molecular Weight337.35 g/mol
Exact Mass337.14
IUPAC Name4-[3-(methylaminomethyl)-4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one
SMILESCNCc1cc(-c2n[nH]c(=O)c3c2CCCC3)ccc1C(F)(F)F
InChIInChI=1S/C17H18F3N3O/c1-21-9-11-8-10(6-7-14(11)17(18,19)20)15-12-4-2-3-5-13(12)16(24)23-22-15/h6-8,21H,2-5,9H2,1H3,(H,23,24)
InChIKeyRUZCNUKBLDELLW-UHFFFAOYSA-N
XLogP3.05
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.35
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(methylaminomethyl)-4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one?
The IUPAC name of 4-[3-(methylaminomethyl)-4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one (CID 59825256) is 4-[3-(methylaminomethyl)-4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one.
What is the SMILES notation for 4-[3-(methylaminomethyl)-4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one?
The canonical SMILES for 4-[3-(methylaminomethyl)-4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one is CNCc1cc(-c2n[nH]c(=O)c3c2CCCC3)ccc1C(F)(F)F.
What is the InChIKey of 4-[3-(methylaminomethyl)-4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one?
The InChIKey is RUZCNUKBLDELLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N3O/c1-21-9-11-8-10(6-7-14(11)17(18,19)20)15-12-4-2-3-5-13(12)16(24)23-22-15/h6-8,21H,2-5,9H2,1H3,(H,23,24).
What are the key properties of 4-[3-(methylaminomethyl)-4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one?
4-[3-(methylaminomethyl)-4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one has a molecular weight of 337.35 g/mol, XLogP of 3.05, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(methylaminomethyl)-4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one is sourced from PubChem (CID 59825256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).