6,7-difluoro-2-(2-methylphenyl)-4-(3,3,3-trifluoroprop-1-en-2-yl)phthalazin-1-one

C18H11F5N2O — CID 155209803

IUPAC6,7-difluoro-2-(2-methylphenyl)-4-(3,3,3-trifluoroprop-1-en-2-yl)phthalazin-1-one
SMILESC=C(c1nn(-c2ccccc2C)c(=O)c2cc(F)c(F)cc12)C(F)(F)F
InChIInChI=1S/C18H11F5N2O/c1-9-5-3-4-6-15(9)25-17(26)12-8-14(20)13(19)7-11(12)16(24-25)10(2)18(21,22)23/h3-8H,2H2,1H3
InChIKeyRISJBHOVYATHJQ-UHFFFAOYSA-N
MW366.29 g/mol
LogP4.55
Rot. Bonds2

About 6,7-difluoro-2-(2-methylphenyl)-4-(3,3,3-trifluoroprop-1-en-2-yl)phthalazin-1-one

6,7-difluoro-2-(2-methylphenyl)-4-(3,3,3-trifluoroprop-1-en-2-yl)phthalazin-1-one (PubChem CID 155209803) has the molecular formula C18H11F5N2O and a molecular weight of 366.29 g/mol. Its IUPAC name is 6,7-difluoro-2-(2-methylphenyl)-4-(3,3,3-trifluoroprop-1-en-2-yl)phthalazin-1-one.

Molecular Properties

Compound Name6,7-difluoro-2-(2-methylphenyl)-4-(3,3,3-trifluoroprop-1-en-2-yl)phthalazin-1-one
PubChem CID155209803
Molecular FormulaC18H11F5N2O
Molecular Weight366.29 g/mol
Exact Mass366.08
IUPAC Name6,7-difluoro-2-(2-methylphenyl)-4-(3,3,3-trifluoroprop-1-en-2-yl)phthalazin-1-one
SMILESC=C(c1nn(-c2ccccc2C)c(=O)c2cc(F)c(F)cc12)C(F)(F)F
InChIInChI=1S/C18H11F5N2O/c1-9-5-3-4-6-15(9)25-17(26)12-8-14(20)13(19)7-11(12)16(24-25)10(2)18(21,22)23/h3-8H,2H2,1H3
InChIKeyRISJBHOVYATHJQ-UHFFFAOYSA-N
XLogP4.55
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.29
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

6-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-7-fluoro-2-(2-methylphenyl)-4-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-1-one
CID 155209621
N-ethyl-N-[(Z)-N-[[7-fluoro-2-(2-methylphenyl)-1-oxo-4-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-6-yl]-methylamino]-C-(hydroxymethyl)carbonimidoyl]formamide
CID 155218266
2-(5-chloro-2-methylphenyl)-4-methylphthalazin-1-one
CID 7277251
N-(3,4-difluorophenyl)-4-methoxy-1-(2-methylphenyl)-6-oxopyridazine-3-carboxamide
CID 8554755
6-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-7-fluoro-2-(2-methylphenyl)-4-(1,1,1-trifluoropropan-2-yl)phthalazin-1-one
CID 155209707
N-ethyl-N-[(Z)-N-[[7-fluoro-2-(2-methylphenyl)-1-oxo-4-propan-2-ylphthalazin-6-yl]-methylamino]-C-(hydroxymethyl)carbonimidoyl]formamide
CID 155218212
[3-(2-fluorophenyl)-4-oxophthalazin-1-yl] trifluoromethanesulfonate
CID 155346388
3-(hydroxymethyl)-6-methyl-1-(2-methylphenyl)pyridazin-4-one
CID 82419602
4-methoxy-1-(2-methylphenyl)-6-oxopyridazine-3-carbonyl chloride
CID 142773071
4-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-(2-methylphenyl)phthalazin-1-one
CID 50928440
1-(2-methylphenyl)-5-(trifluoromethyl)triazole-4-carboxylic acid
CID 82201368
N-(2,5-difluorophenyl)-4-methoxy-1-(2-methylphenyl)-6-oxopyridazine-3-carboxamide
CID 8555401

Frequently Asked Questions

What is the IUPAC name of 6,7-difluoro-2-(2-methylphenyl)-4-(3,3,3-trifluoroprop-1-en-2-yl)phthalazin-1-one?
The IUPAC name of 6,7-difluoro-2-(2-methylphenyl)-4-(3,3,3-trifluoroprop-1-en-2-yl)phthalazin-1-one (CID 155209803) is 6,7-difluoro-2-(2-methylphenyl)-4-(3,3,3-trifluoroprop-1-en-2-yl)phthalazin-1-one.
What is the SMILES notation for 6,7-difluoro-2-(2-methylphenyl)-4-(3,3,3-trifluoroprop-1-en-2-yl)phthalazin-1-one?
The canonical SMILES for 6,7-difluoro-2-(2-methylphenyl)-4-(3,3,3-trifluoroprop-1-en-2-yl)phthalazin-1-one is C=C(c1nn(-c2ccccc2C)c(=O)c2cc(F)c(F)cc12)C(F)(F)F.
What is the InChIKey of 6,7-difluoro-2-(2-methylphenyl)-4-(3,3,3-trifluoroprop-1-en-2-yl)phthalazin-1-one?
The InChIKey is RISJBHOVYATHJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11F5N2O/c1-9-5-3-4-6-15(9)25-17(26)12-8-14(20)13(19)7-11(12)16(24-25)10(2)18(21,22)23/h3-8H,2H2,1H3.
What are the key properties of 6,7-difluoro-2-(2-methylphenyl)-4-(3,3,3-trifluoroprop-1-en-2-yl)phthalazin-1-one?
6,7-difluoro-2-(2-methylphenyl)-4-(3,3,3-trifluoroprop-1-en-2-yl)phthalazin-1-one has a molecular weight of 366.29 g/mol, XLogP of 4.55, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-difluoro-2-(2-methylphenyl)-4-(3,3,3-trifluoroprop-1-en-2-yl)phthalazin-1-one is sourced from PubChem (CID 155209803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).