6,7-dimethoxy-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine

C20H20F3N3O2 — CID 156526976

IUPAC6,7-dimethoxy-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine
SMILESCOc1cc2cnnc(N[C@H](C)c3cccc(C(F)(F)F)c3C)c2cc1OC
InChIInChI=1S/C20H20F3N3O2/c1-11-14(6-5-7-16(11)20(21,22)23)12(2)25-19-15-9-18(28-4)17(27-3)8-13(15)10-24-26-19/h5-10,12H,1-4H3,(H,25,26)/t12-/m1/s1
InChIKeyFZGCUSRTDSOYLS-GFCCVEGCSA-N
MW391.39 g/mol
LogP5.15
Rot. Bonds5

About 6,7-dimethoxy-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine

6,7-dimethoxy-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine (PubChem CID 156526976) has the molecular formula C20H20F3N3O2 and a molecular weight of 391.39 g/mol. Its IUPAC name is 6,7-dimethoxy-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine.

Molecular Properties

Compound Name6,7-dimethoxy-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine
PubChem CID156526976
Molecular FormulaC20H20F3N3O2
Molecular Weight391.39 g/mol
Exact Mass391.15
IUPAC Name6,7-dimethoxy-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine
SMILESCOc1cc2cnnc(N[C@H](C)c3cccc(C(F)(F)F)c3C)c2cc1OC
InChIInChI=1S/C20H20F3N3O2/c1-11-14(6-5-7-16(11)20(21,22)23)12(2)25-19-15-9-18(28-4)17(27-3)8-13(15)10-24-26-19/h5-10,12H,1-4H3,(H,25,26)/t12-/m1/s1
InChIKeyFZGCUSRTDSOYLS-GFCCVEGCSA-N
XLogP5.15
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.39
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine?
The IUPAC name of 6,7-dimethoxy-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine (CID 156526976) is 6,7-dimethoxy-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine.
What is the SMILES notation for 6,7-dimethoxy-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine?
The canonical SMILES for 6,7-dimethoxy-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine is COc1cc2cnnc(N[C@H](C)c3cccc(C(F)(F)F)c3C)c2cc1OC.
What is the InChIKey of 6,7-dimethoxy-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine?
The InChIKey is FZGCUSRTDSOYLS-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H20F3N3O2/c1-11-14(6-5-7-16(11)20(21,22)23)12(2)25-19-15-9-18(28-4)17(27-3)8-13(15)10-24-26-19/h5-10,12H,1-4H3,(H,25,26)/t12-/m1/s1.
What are the key properties of 6,7-dimethoxy-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine?
6,7-dimethoxy-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine has a molecular weight of 391.39 g/mol, XLogP of 5.15, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine is sourced from PubChem (CID 156526976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).