6-bromo-4-(1-bromoethyl)-2H-phthalazin-1-one;fluoromethane

C11H11Br2FN2O — CID 169220145

IUPAC6-bromo-4-(1-bromoethyl)-2H-phthalazin-1-one;fluoromethane
SMILESCC(Br)c1n[nH]c(=O)c2ccc(Br)cc12.CF
InChIInChI=1S/C10H8Br2N2O.CH3F/c1-5(11)9-8-4-6(12)2-3-7(8)10(15)14-13-9;1-2/h2-5H,1H3,(H,14,15);1H3
InChIKeyJFZJHYRBFMIKPY-UHFFFAOYSA-N
MW366.03 g/mol
LogP3.73
Rot. Bonds1

About 6-bromo-4-(1-bromoethyl)-2H-phthalazin-1-one;fluoromethane

6-bromo-4-(1-bromoethyl)-2H-phthalazin-1-one;fluoromethane (PubChem CID 169220145) has the molecular formula C11H11Br2FN2O and a molecular weight of 366.03 g/mol. Its IUPAC name is 6-bromo-4-(1-bromoethyl)-2H-phthalazin-1-one;fluoromethane.

Molecular Properties

Compound Name6-bromo-4-(1-bromoethyl)-2H-phthalazin-1-one;fluoromethane
PubChem CID169220145
Molecular FormulaC11H11Br2FN2O
Molecular Weight366.03 g/mol
Exact Mass363.92
IUPAC Name6-bromo-4-(1-bromoethyl)-2H-phthalazin-1-one;fluoromethane
SMILESCC(Br)c1n[nH]c(=O)c2ccc(Br)cc12.CF
InChIInChI=1S/C10H8Br2N2O.CH3F/c1-5(11)9-8-4-6(12)2-3-7(8)10(15)14-13-9;1-2/h2-5H,1H3,(H,14,15);1H3
InChIKeyJFZJHYRBFMIKPY-UHFFFAOYSA-N
XLogP3.73
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.03
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-4-(1-bromoethyl)-2H-phthalazin-1-one;fluoromethane?
The IUPAC name of 6-bromo-4-(1-bromoethyl)-2H-phthalazin-1-one;fluoromethane (CID 169220145) is 6-bromo-4-(1-bromoethyl)-2H-phthalazin-1-one;fluoromethane.
What is the SMILES notation for 6-bromo-4-(1-bromoethyl)-2H-phthalazin-1-one;fluoromethane?
The canonical SMILES for 6-bromo-4-(1-bromoethyl)-2H-phthalazin-1-one;fluoromethane is CC(Br)c1n[nH]c(=O)c2ccc(Br)cc12.CF.
What is the InChIKey of 6-bromo-4-(1-bromoethyl)-2H-phthalazin-1-one;fluoromethane?
The InChIKey is JFZJHYRBFMIKPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8Br2N2O.CH3F/c1-5(11)9-8-4-6(12)2-3-7(8)10(15)14-13-9;1-2/h2-5H,1H3,(H,14,15);1H3.
What are the key properties of 6-bromo-4-(1-bromoethyl)-2H-phthalazin-1-one;fluoromethane?
6-bromo-4-(1-bromoethyl)-2H-phthalazin-1-one;fluoromethane has a molecular weight of 366.03 g/mol, XLogP of 3.73, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-4-(1-bromoethyl)-2H-phthalazin-1-one;fluoromethane is sourced from PubChem (CID 169220145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).