4-(4-fluorophenyl)-6,7-dimethyl-2-[4-(trifluoromethoxy)phenyl]phthalazin-1-one

C23H16F4N2O2 — CID 172592812

IUPAC4-(4-fluorophenyl)-6,7-dimethyl-2-[4-(trifluoromethoxy)phenyl]phthalazin-1-one
SMILESCc1cc2c(-c3ccc(F)cc3)nn(-c3ccc(OC(F)(F)F)cc3)c(=O)c2cc1C
InChIInChI=1S/C23H16F4N2O2/c1-13-11-19-20(12-14(13)2)22(30)29(28-21(19)15-3-5-16(24)6-4-15)17-7-9-18(10-8-17)31-23(25,26)27/h3-12H,1-2H3
InChIKeySFHNTTZVTUGIRM-UHFFFAOYSA-N
MW428.39 g/mol
LogP5.71
Rot. Bonds3

About 4-(4-fluorophenyl)-6,7-dimethyl-2-[4-(trifluoromethoxy)phenyl]phthalazin-1-one

4-(4-fluorophenyl)-6,7-dimethyl-2-[4-(trifluoromethoxy)phenyl]phthalazin-1-one (PubChem CID 172592812) has the molecular formula C23H16F4N2O2 and a molecular weight of 428.39 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-6,7-dimethyl-2-[4-(trifluoromethoxy)phenyl]phthalazin-1-one.

Molecular Properties

Compound Name4-(4-fluorophenyl)-6,7-dimethyl-2-[4-(trifluoromethoxy)phenyl]phthalazin-1-one
PubChem CID172592812
Molecular FormulaC23H16F4N2O2
Molecular Weight428.39 g/mol
Exact Mass428.11
IUPAC Name4-(4-fluorophenyl)-6,7-dimethyl-2-[4-(trifluoromethoxy)phenyl]phthalazin-1-one
SMILESCc1cc2c(-c3ccc(F)cc3)nn(-c3ccc(OC(F)(F)F)cc3)c(=O)c2cc1C
InChIInChI=1S/C23H16F4N2O2/c1-13-11-19-20(12-14(13)2)22(30)29(28-21(19)15-3-5-16(24)6-4-15)17-7-9-18(10-8-17)31-23(25,26)27/h3-12H,1-2H3
InChIKeySFHNTTZVTUGIRM-UHFFFAOYSA-N
XLogP5.71
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.39
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

7-methyl-4-[3-(trifluoromethoxy)phenyl]-2-[4-(trifluoromethyl)phenyl]phthalazin-1-one
CID 22079222
4-[3-(trifluoromethoxy)phenyl]-2-[4-(trifluoromethyl)phenyl]phthalazin-1-one
CID 22079228
4-bromo-7-ethenyl-2-[4-(trifluoromethoxy)phenyl]phthalazin-1-one
CID 138585561
ethane;1-fluoro-4-methylbenzene;1-methyl-4-(trifluoromethoxy)benzene
CID 144678762
methyl 3-[3-(4-fluorophenyl)-4-oxophthalazin-1-yl]benzoate
CID 155346228
1-(4-fluorophenyl)-8-methoxy-3-(4-methylphenyl)pyrazolo[4,3-c]quinoline
CID 20852568
3-(4-fluorophenyl)-5-methyl-11-[4-(trifluoromethoxy)phenyl]-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione
CID 66506882
4-[4-(4-aminophenoxy)-3,5-dimethylphenyl]-2-(4-aminophenyl)phthalazin-1-one
CID 101204421
1,3,5-tris(4-fluorophenyl)-4-methylpyrazole
CID 19587590
6-ethyl-4-[(1-methyl-2-oxo-3-pyridinyl)amino]-2-[4-(trifluoromethoxy)phenyl]phthalazin-1-one
CID 138585390
5-(4-chlorophenyl)-2,3-dimethyl-7-[4-(trifluoromethoxy)phenyl]-1,7-naphthyridin-8-one
CID 168887039
(2S)-2-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]oxy-N-[4-(trifluoromethoxy)phenyl]propanamide
CID 92880924

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-6,7-dimethyl-2-[4-(trifluoromethoxy)phenyl]phthalazin-1-one?
The IUPAC name of 4-(4-fluorophenyl)-6,7-dimethyl-2-[4-(trifluoromethoxy)phenyl]phthalazin-1-one (CID 172592812) is 4-(4-fluorophenyl)-6,7-dimethyl-2-[4-(trifluoromethoxy)phenyl]phthalazin-1-one.
What is the SMILES notation for 4-(4-fluorophenyl)-6,7-dimethyl-2-[4-(trifluoromethoxy)phenyl]phthalazin-1-one?
The canonical SMILES for 4-(4-fluorophenyl)-6,7-dimethyl-2-[4-(trifluoromethoxy)phenyl]phthalazin-1-one is Cc1cc2c(-c3ccc(F)cc3)nn(-c3ccc(OC(F)(F)F)cc3)c(=O)c2cc1C.
What is the InChIKey of 4-(4-fluorophenyl)-6,7-dimethyl-2-[4-(trifluoromethoxy)phenyl]phthalazin-1-one?
The InChIKey is SFHNTTZVTUGIRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F4N2O2/c1-13-11-19-20(12-14(13)2)22(30)29(28-21(19)15-3-5-16(24)6-4-15)17-7-9-18(10-8-17)31-23(25,26)27/h3-12H,1-2H3.
What are the key properties of 4-(4-fluorophenyl)-6,7-dimethyl-2-[4-(trifluoromethoxy)phenyl]phthalazin-1-one?
4-(4-fluorophenyl)-6,7-dimethyl-2-[4-(trifluoromethoxy)phenyl]phthalazin-1-one has a molecular weight of 428.39 g/mol, XLogP of 5.71, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-6,7-dimethyl-2-[4-(trifluoromethoxy)phenyl]phthalazin-1-one is sourced from PubChem (CID 172592812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).