6-[2-[3-(trifluoromethyl)phenyl]acetyl]-2H-phthalazin-1-one

C17H11F3N2O2 — CID 58447239

IUPAC6-[2-[3-(trifluoromethyl)phenyl]acetyl]-2H-phthalazin-1-one
SMILESO=C(Cc1cccc(C(F)(F)F)c1)c1ccc2c(=O)[nH]ncc2c1
InChIInChI=1S/C17H11F3N2O2/c18-17(19,20)13-3-1-2-10(6-13)7-15(23)11-4-5-14-12(8-11)9-21-22-16(14)24/h1-6,8-9H,7H2,(H,22,24)
InChIKeyNBCZBSFHSKJXMR-UHFFFAOYSA-N
MW332.28 g/mol
LogP3.37
Rot. Bonds3

About 6-[2-[3-(trifluoromethyl)phenyl]acetyl]-2H-phthalazin-1-one

6-[2-[3-(trifluoromethyl)phenyl]acetyl]-2H-phthalazin-1-one (PubChem CID 58447239) has the molecular formula C17H11F3N2O2 and a molecular weight of 332.28 g/mol. Its IUPAC name is 6-[2-[3-(trifluoromethyl)phenyl]acetyl]-2H-phthalazin-1-one.

Molecular Properties

Compound Name6-[2-[3-(trifluoromethyl)phenyl]acetyl]-2H-phthalazin-1-one
PubChem CID58447239
Molecular FormulaC17H11F3N2O2
Molecular Weight332.28 g/mol
Exact Mass332.08
IUPAC Name6-[2-[3-(trifluoromethyl)phenyl]acetyl]-2H-phthalazin-1-one
SMILESO=C(Cc1cccc(C(F)(F)F)c1)c1ccc2c(=O)[nH]ncc2c1
InChIInChI=1S/C17H11F3N2O2/c18-17(19,20)13-3-1-2-10(6-13)7-15(23)11-4-5-14-12(8-11)9-21-22-16(14)24/h1-6,8-9H,7H2,(H,22,24)
InChIKeyNBCZBSFHSKJXMR-UHFFFAOYSA-N
XLogP3.37
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.28
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-phenyl-6-[2-[3-(trifluoromethyl)phenyl]acetyl]-2H-phthalazin-1-one
CID 58447329
1-[4-(4-fluorophenyl)phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone
CID 57090023
1-(4-ethylphenyl)-2-[3-(trifluoromethyl)phenyl]ethanone
CID 63411308
1-(3-aminophenyl)-2-[3-(trifluoromethyl)phenyl]ethanone
CID 116548555
1-(4-amino-3-chlorophenyl)-2-[3-(trifluoromethyl)phenyl]ethanone
CID 116581836
1-(3,5-dichlorophenyl)-2-[3-(trifluoromethyl)phenyl]ethanone
CID 114966350
1-(1-chloro-4-methoxyphthalazin-6-yl)-2-[3-(trifluoromethyl)phenyl]ethanone;1-(4-chloro-1-methoxyphthalazin-6-yl)-2-[3-(trifluoromethyl)phenyl]ethanone
CID 161334451
1-[2-(aminomethyl)-4-pyridinyl]-2-[3-(trifluoromethyl)phenyl]ethanone
CID 116601811
2-(3-methylphenyl)-1-[3-(trifluoromethyl)phenyl]ethanone
CID 60798946
N-[(4-methyl-1H-pyrazol-5-yl)methyl]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 155953936
1-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone
CID 160570810
1-[1-(benzylamino)-4-iodophthalazin-6-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
CID 58447209

Frequently Asked Questions

What is the IUPAC name of 6-[2-[3-(trifluoromethyl)phenyl]acetyl]-2H-phthalazin-1-one?
The IUPAC name of 6-[2-[3-(trifluoromethyl)phenyl]acetyl]-2H-phthalazin-1-one (CID 58447239) is 6-[2-[3-(trifluoromethyl)phenyl]acetyl]-2H-phthalazin-1-one.
What is the SMILES notation for 6-[2-[3-(trifluoromethyl)phenyl]acetyl]-2H-phthalazin-1-one?
The canonical SMILES for 6-[2-[3-(trifluoromethyl)phenyl]acetyl]-2H-phthalazin-1-one is O=C(Cc1cccc(C(F)(F)F)c1)c1ccc2c(=O)[nH]ncc2c1.
What is the InChIKey of 6-[2-[3-(trifluoromethyl)phenyl]acetyl]-2H-phthalazin-1-one?
The InChIKey is NBCZBSFHSKJXMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F3N2O2/c18-17(19,20)13-3-1-2-10(6-13)7-15(23)11-4-5-14-12(8-11)9-21-22-16(14)24/h1-6,8-9H,7H2,(H,22,24).
What are the key properties of 6-[2-[3-(trifluoromethyl)phenyl]acetyl]-2H-phthalazin-1-one?
6-[2-[3-(trifluoromethyl)phenyl]acetyl]-2H-phthalazin-1-one has a molecular weight of 332.28 g/mol, XLogP of 3.37, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[3-(trifluoromethyl)phenyl]acetyl]-2H-phthalazin-1-one is sourced from PubChem (CID 58447239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).