4-[4-[difluoro(phosphanyl)methyl]phenyl]-5-phosphanyl-2H-phthalazin-1-one

C15H12F2N2OP2 — CID 169259306

IUPAC4-[4-[difluoro(phosphanyl)methyl]phenyl]-5-phosphanyl-2H-phthalazin-1-one
SMILESO=c1[nH]nc(-c2ccc(C(F)(F)P)cc2)c2c(P)cccc12
InChIInChI=1S/C15H12F2N2OP2/c16-15(17,22)9-6-4-8(5-7-9)13-12-10(14(20)19-18-13)2-1-3-11(12)21/h1-7H,21-22H2,(H,19,20)
InChIKeyRETLGOHLLDQSKK-UHFFFAOYSA-N
MW336.22 g/mol
LogP3.01
Rot. Bonds2

About 4-[4-[difluoro(phosphanyl)methyl]phenyl]-5-phosphanyl-2H-phthalazin-1-one

4-[4-[difluoro(phosphanyl)methyl]phenyl]-5-phosphanyl-2H-phthalazin-1-one (PubChem CID 169259306) has the molecular formula C15H12F2N2OP2 and a molecular weight of 336.22 g/mol. Its IUPAC name is 4-[4-[difluoro(phosphanyl)methyl]phenyl]-5-phosphanyl-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[4-[difluoro(phosphanyl)methyl]phenyl]-5-phosphanyl-2H-phthalazin-1-one
PubChem CID169259306
Molecular FormulaC15H12F2N2OP2
Molecular Weight336.22 g/mol
Exact Mass336.04
IUPAC Name4-[4-[difluoro(phosphanyl)methyl]phenyl]-5-phosphanyl-2H-phthalazin-1-one
SMILESO=c1[nH]nc(-c2ccc(C(F)(F)P)cc2)c2c(P)cccc12
InChIInChI=1S/C15H12F2N2OP2/c16-15(17,22)9-6-4-8(5-7-9)13-12-10(14(20)19-18-13)2-1-3-11(12)21/h1-7H,21-22H2,(H,19,20)
InChIKeyRETLGOHLLDQSKK-UHFFFAOYSA-N
XLogP3.01
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.22
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(4-aminophenyl)-5-(trifluoromethyl)-2H-phthalazin-1-one
CID 68753469
4-phenyl-2H-phthalazin-1-one;hydrate
CID 51057017
4-(4-pyridin-4-ylphenyl)-2H-phthalazin-1-one
CID 110187221
4-[4-(trifluoromethyl)phenyl]-6H-[1,2]thiazolo[4,5-d]pyridazin-7-one
CID 174267749
1-oxo-4-[4-[2-(sulfamoylamino)propan-2-yl]phenyl]-2H-phthalazine
CID 157040153
4-(3,4-difluorophenyl)-2H-phthalazin-1-one
CID 28805276
tert-butyl formate;3-[4-(trifluoromethyl)phenyl]-1H-indazole
CID 174630366
4-(4-butylphenyl)-2H-phthalazin-1-one
CID 28901933
4-[4-[[methyl(sulfinato)amino]methyl]phenyl]-1-oxo-2H-phthalazine
CID 166523602
4-(3-aminophenyl)-2H-phthalazin-1-one;hydrochloride
CID 157040138
4-phenyl-2,6,7,8-tetrahydrocyclopenta[g]phthalazin-1-one
CID 15190690
4-(3,5-dichlorophenyl)-2H-phthalazin-1-one
CID 2824608

Frequently Asked Questions

What is the IUPAC name of 4-[4-[difluoro(phosphanyl)methyl]phenyl]-5-phosphanyl-2H-phthalazin-1-one?
The IUPAC name of 4-[4-[difluoro(phosphanyl)methyl]phenyl]-5-phosphanyl-2H-phthalazin-1-one (CID 169259306) is 4-[4-[difluoro(phosphanyl)methyl]phenyl]-5-phosphanyl-2H-phthalazin-1-one.
What is the SMILES notation for 4-[4-[difluoro(phosphanyl)methyl]phenyl]-5-phosphanyl-2H-phthalazin-1-one?
The canonical SMILES for 4-[4-[difluoro(phosphanyl)methyl]phenyl]-5-phosphanyl-2H-phthalazin-1-one is O=c1[nH]nc(-c2ccc(C(F)(F)P)cc2)c2c(P)cccc12.
What is the InChIKey of 4-[4-[difluoro(phosphanyl)methyl]phenyl]-5-phosphanyl-2H-phthalazin-1-one?
The InChIKey is RETLGOHLLDQSKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F2N2OP2/c16-15(17,22)9-6-4-8(5-7-9)13-12-10(14(20)19-18-13)2-1-3-11(12)21/h1-7H,21-22H2,(H,19,20).
What are the key properties of 4-[4-[difluoro(phosphanyl)methyl]phenyl]-5-phosphanyl-2H-phthalazin-1-one?
4-[4-[difluoro(phosphanyl)methyl]phenyl]-5-phosphanyl-2H-phthalazin-1-one has a molecular weight of 336.22 g/mol, XLogP of 3.01, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[difluoro(phosphanyl)methyl]phenyl]-5-phosphanyl-2H-phthalazin-1-one is sourced from PubChem (CID 169259306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).