4-bromo-6-(trifluoromethyl)-2H-phthalazin-1-one

C9H4BrF3N2O — CID 162363983

IUPAC4-bromo-6-(trifluoromethyl)-2H-phthalazin-1-one
SMILESO=c1[nH]nc(Br)c2cc(C(F)(F)F)ccc12
InChIInChI=1S/C9H4BrF3N2O/c10-7-6-3-4(9(11,12)13)1-2-5(6)8(16)15-14-7/h1-3H,(H,15,16)
InChIKeyQSKQCRXIJQECAJ-UHFFFAOYSA-N
MW293.04 g/mol
LogP2.70
Rot. Bonds

About 4-bromo-6-(trifluoromethyl)-2H-phthalazin-1-one

4-bromo-6-(trifluoromethyl)-2H-phthalazin-1-one (PubChem CID 162363983) has the molecular formula C9H4BrF3N2O and a molecular weight of 293.04 g/mol. Its IUPAC name is 4-bromo-6-(trifluoromethyl)-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-bromo-6-(trifluoromethyl)-2H-phthalazin-1-one
PubChem CID162363983
Molecular FormulaC9H4BrF3N2O
Molecular Weight293.04 g/mol
Exact Mass291.95
IUPAC Name4-bromo-6-(trifluoromethyl)-2H-phthalazin-1-one
SMILESO=c1[nH]nc(Br)c2cc(C(F)(F)F)ccc12
InChIInChI=1S/C9H4BrF3N2O/c10-7-6-3-4(9(11,12)13)1-2-5(6)8(16)15-14-7/h1-3H,(H,15,16)
InChIKeyQSKQCRXIJQECAJ-UHFFFAOYSA-N
XLogP2.70
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.04
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(1-fluorocyclopropyl)-6-(trifluoromethyl)-2H-phthalazin-1-one
CID 162364234
1-bromo-7-(trifluoromethyl)isoquinolin-4-ol
CID 141275218
5-bromo-3-[[4-(trifluoromethyl)phenyl]methyl]-1H-pyridazin-6-one
CID 117106762
4-chloro-6-[2-[2-fluoro-5-(trifluoromethyl)phenyl]acetyl]-2H-phthalazin-1-one
CID 58447327
6-(trifluoromethyl)-2H-indazole-3-carbaldehyde
CID 24729230
1-[4-[(4-oxo-3H-phthalazin-1-yl)amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 162514679
2-(chloromethyl)-6-(trifluoromethyl)-3H-quinazolin-4-one
CID 156870440
2,11-bis(trifluoromethyl)picene
CID 88902337
6-(trifluoromethyl)-1,3-benzothiazin-4-one
CID 175733175
4-chloro-6-[[2-piperazin-1-yl-5-(trifluoromethyl)phenyl]methylamino]-2H-phthalazin-1-one
CID 59743135
2-[3-(trifluoromethyl)phenyl]-6H-pyrido[2,3-d]pyridazin-5-one
CID 154521414
4-bromo-7-(trifluoromethyl)-2,5-dihydropyrido[4,3-b]indol-1-one
CID 59198448

Frequently Asked Questions

What is the IUPAC name of 4-bromo-6-(trifluoromethyl)-2H-phthalazin-1-one?
The IUPAC name of 4-bromo-6-(trifluoromethyl)-2H-phthalazin-1-one (CID 162363983) is 4-bromo-6-(trifluoromethyl)-2H-phthalazin-1-one.
What is the SMILES notation for 4-bromo-6-(trifluoromethyl)-2H-phthalazin-1-one?
The canonical SMILES for 4-bromo-6-(trifluoromethyl)-2H-phthalazin-1-one is O=c1[nH]nc(Br)c2cc(C(F)(F)F)ccc12.
What is the InChIKey of 4-bromo-6-(trifluoromethyl)-2H-phthalazin-1-one?
The InChIKey is QSKQCRXIJQECAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4BrF3N2O/c10-7-6-3-4(9(11,12)13)1-2-5(6)8(16)15-14-7/h1-3H,(H,15,16).
What are the key properties of 4-bromo-6-(trifluoromethyl)-2H-phthalazin-1-one?
4-bromo-6-(trifluoromethyl)-2H-phthalazin-1-one has a molecular weight of 293.04 g/mol, XLogP of 2.70, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-6-(trifluoromethyl)-2H-phthalazin-1-one is sourced from PubChem (CID 162363983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).