4-bromo-7-ethenyl-2-[4-(trifluoromethoxy)phenyl]phthalazin-1-one

C17H10BrF3N2O2 — CID 138585561

IUPAC4-bromo-7-ethenyl-2-[4-(trifluoromethoxy)phenyl]phthalazin-1-one
SMILESC=Cc1ccc2c(Br)nn(-c3ccc(OC(F)(F)F)cc3)c(=O)c2c1
InChIInChI=1S/C17H10BrF3N2O2/c1-2-10-3-8-13-14(9-10)16(24)23(22-15(13)18)11-4-6-12(7-5-11)25-17(19,20)21/h2-9H,1H2
InChIKeyGOZUIZZJXKOQMU-UHFFFAOYSA-N
MW411.18 g/mol
LogP4.69
Rot. Bonds3

About 4-bromo-7-ethenyl-2-[4-(trifluoromethoxy)phenyl]phthalazin-1-one

4-bromo-7-ethenyl-2-[4-(trifluoromethoxy)phenyl]phthalazin-1-one (PubChem CID 138585561) has the molecular formula C17H10BrF3N2O2 and a molecular weight of 411.18 g/mol. Its IUPAC name is 4-bromo-7-ethenyl-2-[4-(trifluoromethoxy)phenyl]phthalazin-1-one.

Molecular Properties

Compound Name4-bromo-7-ethenyl-2-[4-(trifluoromethoxy)phenyl]phthalazin-1-one
PubChem CID138585561
Molecular FormulaC17H10BrF3N2O2
Molecular Weight411.18 g/mol
Exact Mass409.99
IUPAC Name4-bromo-7-ethenyl-2-[4-(trifluoromethoxy)phenyl]phthalazin-1-one
SMILESC=Cc1ccc2c(Br)nn(-c3ccc(OC(F)(F)F)cc3)c(=O)c2c1
InChIInChI=1S/C17H10BrF3N2O2/c1-2-10-3-8-13-14(9-10)16(24)23(22-15(13)18)11-4-6-12(7-5-11)25-17(19,20)21/h2-9H,1H2
InChIKeyGOZUIZZJXKOQMU-UHFFFAOYSA-N
XLogP4.69
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.18
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-fluorophenyl)-6,7-dimethyl-2-[4-(trifluoromethoxy)phenyl]phthalazin-1-one
CID 172592812
6-ethyl-4-[(1-methyl-2-oxo-3-pyridinyl)amino]-2-[4-(trifluoromethoxy)phenyl]phthalazin-1-one
CID 138585390
7-methyl-4-[3-(trifluoromethoxy)phenyl]-2-[4-(trifluoromethyl)phenyl]phthalazin-1-one
CID 22079222
5-bromo-N-methoxy-N-methyl-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-amine
CID 161172584
4-[3-(trifluoromethoxy)phenyl]-2-[4-(trifluoromethyl)phenyl]phthalazin-1-one
CID 22079228
1,4-bis[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]benzene
CID 23625072
3-[3-propyl-1-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]propanal
CID 86639938
N-[3-methyl-1-[4-(trifluoromethoxy)phenyl]pyrazolo[5,4-b]pyridin-5-yl]prop-2-enamide
CID 169173121
4-[[1-[2-(dimethylamino)ethyl]-6-oxopyrimidin-5-yl]amino]-2-[4-(trifluoromethoxy)phenyl]phthalazin-1-one
CID 138585460
(E)-3-methylidene-6-[4-(trifluoromethoxy)phenyl]hex-5-ene-2,4-dione
CID 90906545
7,18-bis[3-(trifluoromethoxy)phenyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
CID 59538412
3-(3,5-dichlorophenyl)-1-[4-(trifluoromethoxy)phenyl]pyrazol-5-amine
CID 58186760

Frequently Asked Questions

What is the IUPAC name of 4-bromo-7-ethenyl-2-[4-(trifluoromethoxy)phenyl]phthalazin-1-one?
The IUPAC name of 4-bromo-7-ethenyl-2-[4-(trifluoromethoxy)phenyl]phthalazin-1-one (CID 138585561) is 4-bromo-7-ethenyl-2-[4-(trifluoromethoxy)phenyl]phthalazin-1-one.
What is the SMILES notation for 4-bromo-7-ethenyl-2-[4-(trifluoromethoxy)phenyl]phthalazin-1-one?
The canonical SMILES for 4-bromo-7-ethenyl-2-[4-(trifluoromethoxy)phenyl]phthalazin-1-one is C=Cc1ccc2c(Br)nn(-c3ccc(OC(F)(F)F)cc3)c(=O)c2c1.
What is the InChIKey of 4-bromo-7-ethenyl-2-[4-(trifluoromethoxy)phenyl]phthalazin-1-one?
The InChIKey is GOZUIZZJXKOQMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10BrF3N2O2/c1-2-10-3-8-13-14(9-10)16(24)23(22-15(13)18)11-4-6-12(7-5-11)25-17(19,20)21/h2-9H,1H2.
What are the key properties of 4-bromo-7-ethenyl-2-[4-(trifluoromethoxy)phenyl]phthalazin-1-one?
4-bromo-7-ethenyl-2-[4-(trifluoromethoxy)phenyl]phthalazin-1-one has a molecular weight of 411.18 g/mol, XLogP of 4.69, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-7-ethenyl-2-[4-(trifluoromethoxy)phenyl]phthalazin-1-one is sourced from PubChem (CID 138585561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).