4-chloro-6-[[3-(difluoromethoxy)phenyl]methylamino]-2H-phthalazin-1-one

C16H12ClF2N3O2 — CID 58447338

IUPAC4-chloro-6-[[3-(difluoromethoxy)phenyl]methylamino]-2H-phthalazin-1-one
SMILESO=c1[nH]nc(Cl)c2cc(NCc3cccc(OC(F)F)c3)ccc12
InChIInChI=1S/C16H12ClF2N3O2/c17-14-13-7-10(4-5-12(13)15(23)22-21-14)20-8-9-2-1-3-11(6-9)24-16(18)19/h1-7,16,20H,8H2,(H,22,23)
InChIKeyVLJZAIAPSOUQPJ-UHFFFAOYSA-N
MW351.74 g/mol
LogP3.79
Rot. Bonds5

About 4-chloro-6-[[3-(difluoromethoxy)phenyl]methylamino]-2H-phthalazin-1-one

4-chloro-6-[[3-(difluoromethoxy)phenyl]methylamino]-2H-phthalazin-1-one (PubChem CID 58447338) has the molecular formula C16H12ClF2N3O2 and a molecular weight of 351.74 g/mol. Its IUPAC name is 4-chloro-6-[[3-(difluoromethoxy)phenyl]methylamino]-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-chloro-6-[[3-(difluoromethoxy)phenyl]methylamino]-2H-phthalazin-1-one
PubChem CID58447338
Molecular FormulaC16H12ClF2N3O2
Molecular Weight351.74 g/mol
Exact Mass351.06
IUPAC Name4-chloro-6-[[3-(difluoromethoxy)phenyl]methylamino]-2H-phthalazin-1-one
SMILESO=c1[nH]nc(Cl)c2cc(NCc3cccc(OC(F)F)c3)ccc12
InChIInChI=1S/C16H12ClF2N3O2/c17-14-13-7-10(4-5-12(13)15(23)22-21-14)20-8-9-2-1-3-11(6-9)24-16(18)19/h1-7,16,20H,8H2,(H,22,23)
InChIKeyVLJZAIAPSOUQPJ-UHFFFAOYSA-N
XLogP3.79
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.74
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-[[3-(difluoromethoxy)phenyl]methylamino]-2H-phthalazin-1-one?
The IUPAC name of 4-chloro-6-[[3-(difluoromethoxy)phenyl]methylamino]-2H-phthalazin-1-one (CID 58447338) is 4-chloro-6-[[3-(difluoromethoxy)phenyl]methylamino]-2H-phthalazin-1-one.
What is the SMILES notation for 4-chloro-6-[[3-(difluoromethoxy)phenyl]methylamino]-2H-phthalazin-1-one?
The canonical SMILES for 4-chloro-6-[[3-(difluoromethoxy)phenyl]methylamino]-2H-phthalazin-1-one is O=c1[nH]nc(Cl)c2cc(NCc3cccc(OC(F)F)c3)ccc12.
What is the InChIKey of 4-chloro-6-[[3-(difluoromethoxy)phenyl]methylamino]-2H-phthalazin-1-one?
The InChIKey is VLJZAIAPSOUQPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClF2N3O2/c17-14-13-7-10(4-5-12(13)15(23)22-21-14)20-8-9-2-1-3-11(6-9)24-16(18)19/h1-7,16,20H,8H2,(H,22,23).
What are the key properties of 4-chloro-6-[[3-(difluoromethoxy)phenyl]methylamino]-2H-phthalazin-1-one?
4-chloro-6-[[3-(difluoromethoxy)phenyl]methylamino]-2H-phthalazin-1-one has a molecular weight of 351.74 g/mol, XLogP of 3.79, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-[[3-(difluoromethoxy)phenyl]methylamino]-2H-phthalazin-1-one is sourced from PubChem (CID 58447338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).