7,7-difluoro-4-methyl-2,5,6,8-tetrahydrophthalazin-1-one

C9H10F2N2O — CID 155363396

IUPAC7,7-difluoro-4-methyl-2,5,6,8-tetrahydrophthalazin-1-one
SMILESCc1n[nH]c(=O)c2c1CCC(F)(F)C2
InChIInChI=1S/C9H10F2N2O/c1-5-6-2-3-9(10,11)4-7(6)8(14)13-12-5/h2-4H2,1H3,(H,13,14)
InChIKeyCDEZMFGGTSBOKE-UHFFFAOYSA-N
MW200.19 g/mol
LogP1.20
Rot. Bonds

About 7,7-difluoro-4-methyl-2,5,6,8-tetrahydrophthalazin-1-one

7,7-difluoro-4-methyl-2,5,6,8-tetrahydrophthalazin-1-one (PubChem CID 155363396) has the molecular formula C9H10F2N2O and a molecular weight of 200.19 g/mol. Its IUPAC name is 7,7-difluoro-4-methyl-2,5,6,8-tetrahydrophthalazin-1-one.

Molecular Properties

Compound Name7,7-difluoro-4-methyl-2,5,6,8-tetrahydrophthalazin-1-one
PubChem CID155363396
Molecular FormulaC9H10F2N2O
Molecular Weight200.19 g/mol
Exact Mass200.08
IUPAC Name7,7-difluoro-4-methyl-2,5,6,8-tetrahydrophthalazin-1-one
SMILESCc1n[nH]c(=O)c2c1CCC(F)(F)C2
InChIInChI=1S/C9H10F2N2O/c1-5-6-2-3-9(10,11)4-7(6)8(14)13-12-5/h2-4H2,1H3,(H,13,14)
InChIKeyCDEZMFGGTSBOKE-UHFFFAOYSA-N
XLogP1.20
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.19
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7,7-difluoro-4-methyl-2,5,6,8-tetrahydrophthalazin-1-one?
The IUPAC name of 7,7-difluoro-4-methyl-2,5,6,8-tetrahydrophthalazin-1-one (CID 155363396) is 7,7-difluoro-4-methyl-2,5,6,8-tetrahydrophthalazin-1-one.
What is the SMILES notation for 7,7-difluoro-4-methyl-2,5,6,8-tetrahydrophthalazin-1-one?
The canonical SMILES for 7,7-difluoro-4-methyl-2,5,6,8-tetrahydrophthalazin-1-one is Cc1n[nH]c(=O)c2c1CCC(F)(F)C2.
What is the InChIKey of 7,7-difluoro-4-methyl-2,5,6,8-tetrahydrophthalazin-1-one?
The InChIKey is CDEZMFGGTSBOKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F2N2O/c1-5-6-2-3-9(10,11)4-7(6)8(14)13-12-5/h2-4H2,1H3,(H,13,14).
What are the key properties of 7,7-difluoro-4-methyl-2,5,6,8-tetrahydrophthalazin-1-one?
7,7-difluoro-4-methyl-2,5,6,8-tetrahydrophthalazin-1-one has a molecular weight of 200.19 g/mol, XLogP of 1.20, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-difluoro-4-methyl-2,5,6,8-tetrahydrophthalazin-1-one is sourced from PubChem (CID 155363396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).