2-(2,6-difluorophenyl)-1-[2-[[3-(trifluoromethyl)phenyl]methoxymethyl]morpholin-4-yl]ethanone

C21H20F5NO3 — CID 46100226

IUPAC2-(2,6-difluorophenyl)-1-[2-[[3-(trifluoromethyl)phenyl]methoxymethyl]morpholin-4-yl]ethanone
SMILESO=C(Cc1c(F)cccc1F)N1CCOC(COCc2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C21H20F5NO3/c22-18-5-2-6-19(23)17(18)10-20(28)27-7-8-30-16(11-27)13-29-12-14-3-1-4-15(9-14)21(24,25)26/h1-6,9,16H,7-8,10-13H2
InChIKeyWFFJKAVRJQGGEY-UHFFFAOYSA-N
MW429.39 g/mol
LogP3.97
Rot. Bonds6

About 2-(2,6-difluorophenyl)-1-[2-[[3-(trifluoromethyl)phenyl]methoxymethyl]morpholin-4-yl]ethanone

2-(2,6-difluorophenyl)-1-[2-[[3-(trifluoromethyl)phenyl]methoxymethyl]morpholin-4-yl]ethanone (PubChem CID 46100226) has the molecular formula C21H20F5NO3 and a molecular weight of 429.39 g/mol. Its IUPAC name is 2-(2,6-difluorophenyl)-1-[2-[[3-(trifluoromethyl)phenyl]methoxymethyl]morpholin-4-yl]ethanone.

Molecular Properties

Compound Name2-(2,6-difluorophenyl)-1-[2-[[3-(trifluoromethyl)phenyl]methoxymethyl]morpholin-4-yl]ethanone
PubChem CID46100226
Molecular FormulaC21H20F5NO3
Molecular Weight429.39 g/mol
Exact Mass429.14
IUPAC Name2-(2,6-difluorophenyl)-1-[2-[[3-(trifluoromethyl)phenyl]methoxymethyl]morpholin-4-yl]ethanone
SMILESO=C(Cc1c(F)cccc1F)N1CCOC(COCc2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C21H20F5NO3/c22-18-5-2-6-19(23)17(18)10-20(28)27-7-8-30-16(11-27)13-29-12-14-3-1-4-15(9-14)21(24,25)26/h1-6,9,16H,7-8,10-13H2
InChIKeyWFFJKAVRJQGGEY-UHFFFAOYSA-N
XLogP3.97
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.39
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4R,5S)-5-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-4-(4-fluorophenyl)-1-methylazepan-2-one
CID 44412159
(5S,6S)-5-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-6-(4-fluorophenyl)-1-methylazepan-2-one
CID 44412226
(3R,5S,6S)-5-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-6-(4-fluorophenyl)-1,3-dimethylazepan-2-one
CID 44412373
(5S,6S,7S)-5-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-6-(4-fluorophenyl)-1,7-dimethylazepan-2-one
CID 44412374
(4R,5S,7R)-5-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-4-(4-fluorophenyl)-1,7-dimethylazepan-2-one
CID 44412453
1-((3S,4R)-3-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-4-phenylpyrrolidin-1-yl)ethanone
CID 44444631
1-((3S,4R)-3-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-4-(4-fluorophenyl)pyrrolidin-1-yl)ethanone
CID 44444634
1-((3S,4R)-3-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-4-(4-fluorophenyl)pyrrolidin-1-yl)propan-1-one
CID 44444637
1-((3S,4R)-3-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-4-(4-fluorophenyl)pyrrolidin-1-yl)-2-methylpropan-1-one
CID 44444638
1-((3S,4R)-3-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-4-phenylpyrrolidin-1-yl)-2,2-dimethylpropan-1-one
CID 44444640
1-(4-((3S,4R)-3-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-4-(4-fluorophenyl)pyrrolidine-1-carbonyl)piperidin-1-yl)ethanone
CID 44444643
N-(2-{2-[Bis-(4-fluoro-phenyl)-methoxy]-ethylamino}-ethyl)-2-(4-fluoro-phenyl)-acetamide
CID 9980795

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-difluorophenyl)-1-[2-[[3-(trifluoromethyl)phenyl]methoxymethyl]morpholin-4-yl]ethanone?
The IUPAC name of 2-(2,6-difluorophenyl)-1-[2-[[3-(trifluoromethyl)phenyl]methoxymethyl]morpholin-4-yl]ethanone (CID 46100226) is 2-(2,6-difluorophenyl)-1-[2-[[3-(trifluoromethyl)phenyl]methoxymethyl]morpholin-4-yl]ethanone.
What is the SMILES notation for 2-(2,6-difluorophenyl)-1-[2-[[3-(trifluoromethyl)phenyl]methoxymethyl]morpholin-4-yl]ethanone?
The canonical SMILES for 2-(2,6-difluorophenyl)-1-[2-[[3-(trifluoromethyl)phenyl]methoxymethyl]morpholin-4-yl]ethanone is O=C(Cc1c(F)cccc1F)N1CCOC(COCc2cccc(C(F)(F)F)c2)C1.
What is the InChIKey of 2-(2,6-difluorophenyl)-1-[2-[[3-(trifluoromethyl)phenyl]methoxymethyl]morpholin-4-yl]ethanone?
The InChIKey is WFFJKAVRJQGGEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F5NO3/c22-18-5-2-6-19(23)17(18)10-20(28)27-7-8-30-16(11-27)13-29-12-14-3-1-4-15(9-14)21(24,25)26/h1-6,9,16H,7-8,10-13H2.
What are the key properties of 2-(2,6-difluorophenyl)-1-[2-[[3-(trifluoromethyl)phenyl]methoxymethyl]morpholin-4-yl]ethanone?
2-(2,6-difluorophenyl)-1-[2-[[3-(trifluoromethyl)phenyl]methoxymethyl]morpholin-4-yl]ethanone has a molecular weight of 429.39 g/mol, XLogP of 3.97, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-difluorophenyl)-1-[2-[[3-(trifluoromethyl)phenyl]methoxymethyl]morpholin-4-yl]ethanone is sourced from PubChem (CID 46100226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).