6,7-dimethoxy-4-methyl-N-[2-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine

C21H22F3N3O2 — CID 156504197

IUPAC6,7-dimethoxy-4-methyl-N-[2-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine
SMILESCOc1cc2c(C)nnc(NCCc3cccc(C(F)(F)F)c3C)c2cc1OC
InChIInChI=1S/C21H22F3N3O2/c1-12-14(6-5-7-17(12)21(22,23)24)8-9-25-20-16-11-19(29-4)18(28-3)10-15(16)13(2)26-27-20/h5-7,10-11H,8-9H2,1-4H3,(H,25,27)
InChIKeyWCFCQUGFUDQJBH-UHFFFAOYSA-N
MW405.42 g/mol
LogP4.94
Rot. Bonds6

About 6,7-dimethoxy-4-methyl-N-[2-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine

6,7-dimethoxy-4-methyl-N-[2-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine (PubChem CID 156504197) has the molecular formula C21H22F3N3O2 and a molecular weight of 405.42 g/mol. Its IUPAC name is 6,7-dimethoxy-4-methyl-N-[2-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine.

Molecular Properties

Compound Name6,7-dimethoxy-4-methyl-N-[2-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine
PubChem CID156504197
Molecular FormulaC21H22F3N3O2
Molecular Weight405.42 g/mol
Exact Mass405.17
IUPAC Name6,7-dimethoxy-4-methyl-N-[2-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine
SMILESCOc1cc2c(C)nnc(NCCc3cccc(C(F)(F)F)c3C)c2cc1OC
InChIInChI=1S/C21H22F3N3O2/c1-12-14(6-5-7-17(12)21(22,23)24)8-9-25-20-16-11-19(29-4)18(28-3)10-15(16)13(2)26-27-20/h5-7,10-11H,8-9H2,1-4H3,(H,25,27)
InChIKeyWCFCQUGFUDQJBH-UHFFFAOYSA-N
XLogP4.94
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.42
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

7-methoxy-2,6-dimethyl-N-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]quinazolin-4-amine
CID 167166011
(4E,5E)-5-ethylidene-6-methyl-4-(2-methylprop-2-enylidene)-N-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]pyridazin-3-amine
CID 166548541
2-(2-methoxyphenyl)-N-[[2-(trifluoromethyl)phenyl]methyl]ethanamine
CID 2162695
2-[2-methyl-3-(trifluoromethyl)phenyl]ethanamine;hydrochloride
CID 19704221
ethane;N-methoxy-N-methyl-5-[4-[1-methyl-4-[[2-methyl-3-(trifluoromethyl)phenyl]methylamino]phthalazin-6-yl]piperazin-1-yl]pentanamide
CID 169190200
1-(fluoromethyl)-2-methyl-3-(trifluoromethyl)benzene
CID 129042451
6-[5-chloro-4-methoxy-2-(trifluoromethyl)phenyl]-N-[(2,4-dimethoxyphenyl)methyl]-4-methylphthalazin-1-amine
CID 162682648
N-methyl-1-[2-methyl-3-(trifluoromethyl)phenyl]methanamine
CID 155749063
3-[2-(3,4-dimethoxyphenyl)ethylamino]-5,6-dimethylpyridazine-4-carbonitrile
CID 31535408
2-[2,5-dimethoxy-4-(trifluoromethyl)phenyl]-N-(naphthalen-1-ylmethyl)ethanamine
CID 166130267
1-[(2-methoxyphenyl)methyl]-2-[[2-(trifluoromethyl)phenyl]methyl]hydrazine
CID 57251880
6,7-dimethoxy-2-methyl-N-[2-[3-[2-(trifluoromethoxy)phenyl]phenyl]ethyl]quinazolin-4-amine
CID 146197263

Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-4-methyl-N-[2-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine?
The IUPAC name of 6,7-dimethoxy-4-methyl-N-[2-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine (CID 156504197) is 6,7-dimethoxy-4-methyl-N-[2-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine.
What is the SMILES notation for 6,7-dimethoxy-4-methyl-N-[2-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine?
The canonical SMILES for 6,7-dimethoxy-4-methyl-N-[2-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine is COc1cc2c(C)nnc(NCCc3cccc(C(F)(F)F)c3C)c2cc1OC.
What is the InChIKey of 6,7-dimethoxy-4-methyl-N-[2-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine?
The InChIKey is WCFCQUGFUDQJBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N3O2/c1-12-14(6-5-7-17(12)21(22,23)24)8-9-25-20-16-11-19(29-4)18(28-3)10-15(16)13(2)26-27-20/h5-7,10-11H,8-9H2,1-4H3,(H,25,27).
What are the key properties of 6,7-dimethoxy-4-methyl-N-[2-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine?
6,7-dimethoxy-4-methyl-N-[2-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine has a molecular weight of 405.42 g/mol, XLogP of 4.94, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-4-methyl-N-[2-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine is sourced from PubChem (CID 156504197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).