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

C16H10Cl2F3N3O — CID 67416695

IUPAC4-chloro-6-[[2-chloro-3-(trifluoromethyl)phenyl]methylamino]-2H-phthalazin-1-one
SMILESO=c1[nH]nc(Cl)c2cc(NCc3cccc(C(F)(F)F)c3Cl)ccc12
InChIInChI=1S/C16H10Cl2F3N3O/c17-13-8(2-1-3-12(13)16(19,20)21)7-22-9-4-5-10-11(6-9)14(18)23-24-15(10)25/h1-6,22H,7H2,(H,24,25)
InChIKeyUPWRPRZIGOZTRN-UHFFFAOYSA-N
MW388.18 g/mol
LogP4.86
Rot. Bonds3

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

4-chloro-6-[[2-chloro-3-(trifluoromethyl)phenyl]methylamino]-2H-phthalazin-1-one (PubChem CID 67416695) has the molecular formula C16H10Cl2F3N3O and a molecular weight of 388.18 g/mol. Its IUPAC name is 4-chloro-6-[[2-chloro-3-(trifluoromethyl)phenyl]methylamino]-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-chloro-6-[[2-chloro-3-(trifluoromethyl)phenyl]methylamino]-2H-phthalazin-1-one
PubChem CID67416695
Molecular FormulaC16H10Cl2F3N3O
Molecular Weight388.18 g/mol
Exact Mass387.02
IUPAC Name4-chloro-6-[[2-chloro-3-(trifluoromethyl)phenyl]methylamino]-2H-phthalazin-1-one
SMILESO=c1[nH]nc(Cl)c2cc(NCc3cccc(C(F)(F)F)c3Cl)ccc12
InChIInChI=1S/C16H10Cl2F3N3O/c17-13-8(2-1-3-12(13)16(19,20)21)7-22-9-4-5-10-11(6-9)14(18)23-24-15(10)25/h1-6,22H,7H2,(H,24,25)
InChIKeyUPWRPRZIGOZTRN-UHFFFAOYSA-N
XLogP4.86
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.18
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-[[2-chloro-3-(trifluoromethyl)phenyl]methylamino]-2H-phthalazin-1-one?
The IUPAC name of 4-chloro-6-[[2-chloro-3-(trifluoromethyl)phenyl]methylamino]-2H-phthalazin-1-one (CID 67416695) is 4-chloro-6-[[2-chloro-3-(trifluoromethyl)phenyl]methylamino]-2H-phthalazin-1-one.
What is the SMILES notation for 4-chloro-6-[[2-chloro-3-(trifluoromethyl)phenyl]methylamino]-2H-phthalazin-1-one?
The canonical SMILES for 4-chloro-6-[[2-chloro-3-(trifluoromethyl)phenyl]methylamino]-2H-phthalazin-1-one is O=c1[nH]nc(Cl)c2cc(NCc3cccc(C(F)(F)F)c3Cl)ccc12.
What is the InChIKey of 4-chloro-6-[[2-chloro-3-(trifluoromethyl)phenyl]methylamino]-2H-phthalazin-1-one?
The InChIKey is UPWRPRZIGOZTRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10Cl2F3N3O/c17-13-8(2-1-3-12(13)16(19,20)21)7-22-9-4-5-10-11(6-9)14(18)23-24-15(10)25/h1-6,22H,7H2,(H,24,25).
What are the key properties of 4-chloro-6-[[2-chloro-3-(trifluoromethyl)phenyl]methylamino]-2H-phthalazin-1-one?
4-chloro-6-[[2-chloro-3-(trifluoromethyl)phenyl]methylamino]-2H-phthalazin-1-one has a molecular weight of 388.18 g/mol, XLogP of 4.86, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-[[2-chloro-3-(trifluoromethyl)phenyl]methylamino]-2H-phthalazin-1-one is sourced from PubChem (CID 67416695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).