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

C16H12F3N3O2 — CID 1485947

IUPAC4-[[4-(trifluoromethoxy)anilino]methyl]-2H-phthalazin-1-one
SMILESO=c1[nH]nc(CNc2ccc(OC(F)(F)F)cc2)c2ccccc12
InChIInChI=1S/C16H12F3N3O2/c17-16(18,19)24-11-7-5-10(6-8-11)20-9-14-12-3-1-2-4-13(12)15(23)22-21-14/h1-8,20H,9H2,(H,22,23)
InChIKeyXQMXCTWAARIHIO-UHFFFAOYSA-N
MW335.29 g/mol
LogP3.43
Rot. Bonds4

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

4-[[4-(trifluoromethoxy)anilino]methyl]-2H-phthalazin-1-one (PubChem CID 1485947) has the molecular formula C16H12F3N3O2 and a molecular weight of 335.29 g/mol. Its IUPAC name is 4-[[4-(trifluoromethoxy)anilino]methyl]-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[[4-(trifluoromethoxy)anilino]methyl]-2H-phthalazin-1-one
PubChem CID1485947
Molecular FormulaC16H12F3N3O2
Molecular Weight335.29 g/mol
Exact Mass335.09
IUPAC Name4-[[4-(trifluoromethoxy)anilino]methyl]-2H-phthalazin-1-one
SMILESO=c1[nH]nc(CNc2ccc(OC(F)(F)F)cc2)c2ccccc12
InChIInChI=1S/C16H12F3N3O2/c17-16(18,19)24-11-7-5-10(6-8-11)20-9-14-12-3-1-2-4-13(12)15(23)22-21-14/h1-8,20H,9H2,(H,22,23)
InChIKeyXQMXCTWAARIHIO-UHFFFAOYSA-N
XLogP3.43
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.29
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-(4-methoxyphenyl)-2-(3-methyl-4-oxo-3,4-dihydrophthalazin-1-yl)acetamide
CID 758936
4-[(4-methoxyanilino)methyl]-1(2H)-phthalazinone
CID 1482305
N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-2-(4-oxo-3H-phthalazin-1-yl)acetamide
CID 9419018
N-(4-methoxyphenyl)-4-(3-methyl-4-oxo-3,4-dihydrophthalazin-1-yl)benzamide
CID 1087197
2,2,2-trifluoro-N-{3-[N-(4-methoxybenzoyl)ethanehydrazonoyl]phenyl}acetamide
CID 5431238
N-(2-methoxyphenyl)-2-(3-methyl-4-oxophthalazin-1-yl)acetamide
CID 758934
4-[(4-hydroxyanilino)methyl]-1(2H)-phthalazinone
CID 1482943
4-{2-[4-(4-methoxyphenyl)-1-piperazinyl]-2-oxoethyl}-2-methyl-1(2H)-phthalazinone
CID 2174323
N-(4-ethoxyphenyl)-4-[[2-(4-oxo-3H-phthalazin-1-yl)acetyl]amino]benzamide
CID 2440380
N-[3-(diethylamino)propyl]-3-(3-methoxyphenyl)-4-oxo-3,4-dihydrophthalazine-1-carboxamide
CID 3240139
N-butyl-3-(2-methoxyphenyl)-4-oxo-3,4-dihydrophthalazine-1-carboxamide
CID 3245049
N-butyl-3-(4-methoxyphenyl)-4-oxo-3,4-dihydrophthalazine-1-carboxamide
CID 4053667

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(trifluoromethoxy)anilino]methyl]-2H-phthalazin-1-one?
The IUPAC name of 4-[[4-(trifluoromethoxy)anilino]methyl]-2H-phthalazin-1-one (CID 1485947) is 4-[[4-(trifluoromethoxy)anilino]methyl]-2H-phthalazin-1-one.
What is the SMILES notation for 4-[[4-(trifluoromethoxy)anilino]methyl]-2H-phthalazin-1-one?
The canonical SMILES for 4-[[4-(trifluoromethoxy)anilino]methyl]-2H-phthalazin-1-one is O=c1[nH]nc(CNc2ccc(OC(F)(F)F)cc2)c2ccccc12.
What is the InChIKey of 4-[[4-(trifluoromethoxy)anilino]methyl]-2H-phthalazin-1-one?
The InChIKey is XQMXCTWAARIHIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3N3O2/c17-16(18,19)24-11-7-5-10(6-8-11)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-(trifluoromethoxy)anilino]methyl]-2H-phthalazin-1-one?
4-[[4-(trifluoromethoxy)anilino]methyl]-2H-phthalazin-1-one has a molecular weight of 335.29 g/mol, XLogP of 3.43, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(trifluoromethoxy)anilino]methyl]-2H-phthalazin-1-one is sourced from PubChem (CID 1485947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).