2-[(2,6-dimethylphenyl)-methoxymethyl]-1,4-dimethyl-6-(trifluoromethyl)indole

C21H22F3NO — CID 175071788

IUPAC2-[(2,6-dimethylphenyl)-methoxymethyl]-1,4-dimethyl-6-(trifluoromethyl)indole
SMILESCOC(c1c(C)cccc1C)c1cc2c(C)cc(C(F)(F)F)cc2n1C
InChIInChI=1S/C21H22F3NO/c1-12-7-6-8-13(2)19(12)20(26-5)18-11-16-14(3)9-15(21(22,23)24)10-17(16)25(18)4/h6-11,20H,1-5H3
InChIKeyYHSLKUBWADABAT-UHFFFAOYSA-N
MW361.41 g/mol
LogP5.86
Rot. Bonds3

About 2-[(2,6-dimethylphenyl)-methoxymethyl]-1,4-dimethyl-6-(trifluoromethyl)indole

2-[(2,6-dimethylphenyl)-methoxymethyl]-1,4-dimethyl-6-(trifluoromethyl)indole (PubChem CID 175071788) has the molecular formula C21H22F3NO and a molecular weight of 361.41 g/mol. Its IUPAC name is 2-[(2,6-dimethylphenyl)-methoxymethyl]-1,4-dimethyl-6-(trifluoromethyl)indole.

Molecular Properties

Compound Name2-[(2,6-dimethylphenyl)-methoxymethyl]-1,4-dimethyl-6-(trifluoromethyl)indole
PubChem CID175071788
Molecular FormulaC21H22F3NO
Molecular Weight361.41 g/mol
Exact Mass361.17
IUPAC Name2-[(2,6-dimethylphenyl)-methoxymethyl]-1,4-dimethyl-6-(trifluoromethyl)indole
SMILESCOC(c1c(C)cccc1C)c1cc2c(C)cc(C(F)(F)F)cc2n1C
InChIInChI=1S/C21H22F3NO/c1-12-7-6-8-13(2)19(12)20(26-5)18-11-16-14(3)9-15(21(22,23)24)10-17(16)25(18)4/h6-11,20H,1-5H3
InChIKeyYHSLKUBWADABAT-UHFFFAOYSA-N
XLogP5.86
TPSA14.16 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.41
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-dimethylphenyl)-methoxymethyl]-1,4-dimethyl-6-(trifluoromethyl)indole?
The IUPAC name of 2-[(2,6-dimethylphenyl)-methoxymethyl]-1,4-dimethyl-6-(trifluoromethyl)indole (CID 175071788) is 2-[(2,6-dimethylphenyl)-methoxymethyl]-1,4-dimethyl-6-(trifluoromethyl)indole.
What is the SMILES notation for 2-[(2,6-dimethylphenyl)-methoxymethyl]-1,4-dimethyl-6-(trifluoromethyl)indole?
The canonical SMILES for 2-[(2,6-dimethylphenyl)-methoxymethyl]-1,4-dimethyl-6-(trifluoromethyl)indole is COC(c1c(C)cccc1C)c1cc2c(C)cc(C(F)(F)F)cc2n1C.
What is the InChIKey of 2-[(2,6-dimethylphenyl)-methoxymethyl]-1,4-dimethyl-6-(trifluoromethyl)indole?
The InChIKey is YHSLKUBWADABAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3NO/c1-12-7-6-8-13(2)19(12)20(26-5)18-11-16-14(3)9-15(21(22,23)24)10-17(16)25(18)4/h6-11,20H,1-5H3.
What are the key properties of 2-[(2,6-dimethylphenyl)-methoxymethyl]-1,4-dimethyl-6-(trifluoromethyl)indole?
2-[(2,6-dimethylphenyl)-methoxymethyl]-1,4-dimethyl-6-(trifluoromethyl)indole has a molecular weight of 361.41 g/mol, XLogP of 5.86, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,6-dimethylphenyl)-methoxymethyl]-1,4-dimethyl-6-(trifluoromethyl)indole is sourced from PubChem (CID 175071788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).