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

C16H12F3N3O — CID 4516216

IUPAC4-[[4-(trifluoromethyl)anilino]methyl]-2H-phthalazin-1-one
SMILESO=c1[nH]nc(CNc2ccc(C(F)(F)F)cc2)c2ccccc12
InChIInChI=1S/C16H12F3N3O/c17-16(18,19)10-5-7-11(8-6-10)20-9-14-12-3-1-2-4-13(12)15(23)22-21-14/h1-8,20H,9H2,(H,22,23)
InChIKeyXTTWWVWVCQPMRT-UHFFFAOYSA-N
MW319.29 g/mol
LogP3.55
Rot. Bonds3

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

4-[[4-(trifluoromethyl)anilino]methyl]-2H-phthalazin-1-one (PubChem CID 4516216) has the molecular formula C16H12F3N3O and a molecular weight of 319.29 g/mol. Its IUPAC name is 4-[[4-(trifluoromethyl)anilino]methyl]-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[[4-(trifluoromethyl)anilino]methyl]-2H-phthalazin-1-one
PubChem CID4516216
Molecular FormulaC16H12F3N3O
Molecular Weight319.29 g/mol
Exact Mass319.09
IUPAC Name4-[[4-(trifluoromethyl)anilino]methyl]-2H-phthalazin-1-one
SMILESO=c1[nH]nc(CNc2ccc(C(F)(F)F)cc2)c2ccccc12
InChIInChI=1S/C16H12F3N3O/c17-16(18,19)10-5-7-11(8-6-10)20-9-14-12-3-1-2-4-13(12)15(23)22-21-14/h1-8,20H,9H2,(H,22,23)
InChIKeyXTTWWVWVCQPMRT-UHFFFAOYSA-N
XLogP3.55
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.29
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(trifluoromethyl)anilino]methyl]-2H-phthalazin-1-one?
The IUPAC name of 4-[[4-(trifluoromethyl)anilino]methyl]-2H-phthalazin-1-one (CID 4516216) is 4-[[4-(trifluoromethyl)anilino]methyl]-2H-phthalazin-1-one.
What is the SMILES notation for 4-[[4-(trifluoromethyl)anilino]methyl]-2H-phthalazin-1-one?
The canonical SMILES for 4-[[4-(trifluoromethyl)anilino]methyl]-2H-phthalazin-1-one is O=c1[nH]nc(CNc2ccc(C(F)(F)F)cc2)c2ccccc12.
What is the InChIKey of 4-[[4-(trifluoromethyl)anilino]methyl]-2H-phthalazin-1-one?
The InChIKey is XTTWWVWVCQPMRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3N3O/c17-16(18,19)10-5-7-11(8-6-10)20-9-14-12-3-1-2-4-13(12)15(23)22-21-14/h1-8,20H,9H2,(H,22,23).
What are the key properties of 4-[[4-(trifluoromethyl)anilino]methyl]-2H-phthalazin-1-one?
4-[[4-(trifluoromethyl)anilino]methyl]-2H-phthalazin-1-one has a molecular weight of 319.29 g/mol, XLogP of 3.55, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(trifluoromethyl)anilino]methyl]-2H-phthalazin-1-one is sourced from PubChem (CID 4516216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).