7-bromo-4-[2-methoxy-4-(trifluoromethyl)phenyl]-2H-phthalazin-1-one

C16H10BrF3N2O2 — CID 86687554

IUPAC7-bromo-4-[2-methoxy-4-(trifluoromethyl)phenyl]-2H-phthalazin-1-one
SMILESCOc1cc(C(F)(F)F)ccc1-c1n[nH]c(=O)c2cc(Br)ccc12
InChIInChI=1S/C16H10BrF3N2O2/c1-24-13-6-8(16(18,19)20)2-4-11(13)14-10-5-3-9(17)7-12(10)15(23)22-21-14/h2-7H,1H3,(H,22,23)
InChIKeyRZCTWRTVCQRODA-UHFFFAOYSA-N
MW399.17 g/mol
LogP4.38
Rot. Bonds2

About 7-bromo-4-[2-methoxy-4-(trifluoromethyl)phenyl]-2H-phthalazin-1-one

7-bromo-4-[2-methoxy-4-(trifluoromethyl)phenyl]-2H-phthalazin-1-one (PubChem CID 86687554) has the molecular formula C16H10BrF3N2O2 and a molecular weight of 399.17 g/mol. Its IUPAC name is 7-bromo-4-[2-methoxy-4-(trifluoromethyl)phenyl]-2H-phthalazin-1-one.

Molecular Properties

Compound Name7-bromo-4-[2-methoxy-4-(trifluoromethyl)phenyl]-2H-phthalazin-1-one
PubChem CID86687554
Molecular FormulaC16H10BrF3N2O2
Molecular Weight399.17 g/mol
Exact Mass397.99
IUPAC Name7-bromo-4-[2-methoxy-4-(trifluoromethyl)phenyl]-2H-phthalazin-1-one
SMILESCOc1cc(C(F)(F)F)ccc1-c1n[nH]c(=O)c2cc(Br)ccc12
InChIInChI=1S/C16H10BrF3N2O2/c1-24-13-6-8(16(18,19)20)2-4-11(13)14-10-5-3-9(17)7-12(10)15(23)22-21-14/h2-7H,1H3,(H,22,23)
InChIKeyRZCTWRTVCQRODA-UHFFFAOYSA-N
XLogP4.38
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.17
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-4-[2-methoxy-4-(trifluoromethyl)phenyl]-2H-phthalazin-1-one?
The IUPAC name of 7-bromo-4-[2-methoxy-4-(trifluoromethyl)phenyl]-2H-phthalazin-1-one (CID 86687554) is 7-bromo-4-[2-methoxy-4-(trifluoromethyl)phenyl]-2H-phthalazin-1-one.
What is the SMILES notation for 7-bromo-4-[2-methoxy-4-(trifluoromethyl)phenyl]-2H-phthalazin-1-one?
The canonical SMILES for 7-bromo-4-[2-methoxy-4-(trifluoromethyl)phenyl]-2H-phthalazin-1-one is COc1cc(C(F)(F)F)ccc1-c1n[nH]c(=O)c2cc(Br)ccc12.
What is the InChIKey of 7-bromo-4-[2-methoxy-4-(trifluoromethyl)phenyl]-2H-phthalazin-1-one?
The InChIKey is RZCTWRTVCQRODA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10BrF3N2O2/c1-24-13-6-8(16(18,19)20)2-4-11(13)14-10-5-3-9(17)7-12(10)15(23)22-21-14/h2-7H,1H3,(H,22,23).
What are the key properties of 7-bromo-4-[2-methoxy-4-(trifluoromethyl)phenyl]-2H-phthalazin-1-one?
7-bromo-4-[2-methoxy-4-(trifluoromethyl)phenyl]-2H-phthalazin-1-one has a molecular weight of 399.17 g/mol, XLogP of 4.38, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-4-[2-methoxy-4-(trifluoromethyl)phenyl]-2H-phthalazin-1-one is sourced from PubChem (CID 86687554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).