3-methyl-2-phenyl-1-[2-[[3-(trifluoromethyl)phenyl]methoxymethyl]morpholin-4-yl]butan-1-one

C24H28F3NO3 — CID 46100202

IUPAC3-methyl-2-phenyl-1-[2-[[3-(trifluoromethyl)phenyl]methoxymethyl]morpholin-4-yl]butan-1-one
SMILESCC(C)C(C(=O)N1CCOC(COCc2cccc(C(F)(F)F)c2)C1)c1ccccc1
InChIInChI=1S/C24H28F3NO3/c1-17(2)22(19-8-4-3-5-9-19)23(29)28-11-12-31-21(14-28)16-30-15-18-7-6-10-20(13-18)24(25,26)27/h3-10,13,17,21-22H,11-12,14-16H2,1-2H3
InChIKeyGQUDJHBZQQPMOU-UHFFFAOYSA-N
MW435.49 g/mol
LogP4.89
Rot. Bonds7

About 3-methyl-2-phenyl-1-[2-[[3-(trifluoromethyl)phenyl]methoxymethyl]morpholin-4-yl]butan-1-one

3-methyl-2-phenyl-1-[2-[[3-(trifluoromethyl)phenyl]methoxymethyl]morpholin-4-yl]butan-1-one (PubChem CID 46100202) has the molecular formula C24H28F3NO3 and a molecular weight of 435.49 g/mol. Its IUPAC name is 3-methyl-2-phenyl-1-[2-[[3-(trifluoromethyl)phenyl]methoxymethyl]morpholin-4-yl]butan-1-one.

Molecular Properties

Compound Name3-methyl-2-phenyl-1-[2-[[3-(trifluoromethyl)phenyl]methoxymethyl]morpholin-4-yl]butan-1-one
PubChem CID46100202
Molecular FormulaC24H28F3NO3
Molecular Weight435.49 g/mol
Exact Mass435.20
IUPAC Name3-methyl-2-phenyl-1-[2-[[3-(trifluoromethyl)phenyl]methoxymethyl]morpholin-4-yl]butan-1-one
SMILESCC(C)C(C(=O)N1CCOC(COCc2cccc(C(F)(F)F)c2)C1)c1ccccc1
InChIInChI=1S/C24H28F3NO3/c1-17(2)22(19-8-4-3-5-9-19)23(29)28-11-12-31-21(14-28)16-30-15-18-7-6-10-20(13-18)24(25,26)27/h3-10,13,17,21-22H,11-12,14-16H2,1-2H3
InChIKeyGQUDJHBZQQPMOU-UHFFFAOYSA-N
XLogP4.89
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.49
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Fenbutrazate
CID 20395
(6R,7S,7aS)-6-{(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy}-7-(4-fluorophenyl)hexahydro-3H-pyrrolizin-3-one
CID 16663280
(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
(3S,4R)-3-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-4-(4-fluorophenyl)pyrrolidine-1-carbaldehyde
CID 44444629
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

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-phenyl-1-[2-[[3-(trifluoromethyl)phenyl]methoxymethyl]morpholin-4-yl]butan-1-one?
The IUPAC name of 3-methyl-2-phenyl-1-[2-[[3-(trifluoromethyl)phenyl]methoxymethyl]morpholin-4-yl]butan-1-one (CID 46100202) is 3-methyl-2-phenyl-1-[2-[[3-(trifluoromethyl)phenyl]methoxymethyl]morpholin-4-yl]butan-1-one.
What is the SMILES notation for 3-methyl-2-phenyl-1-[2-[[3-(trifluoromethyl)phenyl]methoxymethyl]morpholin-4-yl]butan-1-one?
The canonical SMILES for 3-methyl-2-phenyl-1-[2-[[3-(trifluoromethyl)phenyl]methoxymethyl]morpholin-4-yl]butan-1-one is CC(C)C(C(=O)N1CCOC(COCc2cccc(C(F)(F)F)c2)C1)c1ccccc1.
What is the InChIKey of 3-methyl-2-phenyl-1-[2-[[3-(trifluoromethyl)phenyl]methoxymethyl]morpholin-4-yl]butan-1-one?
The InChIKey is GQUDJHBZQQPMOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F3NO3/c1-17(2)22(19-8-4-3-5-9-19)23(29)28-11-12-31-21(14-28)16-30-15-18-7-6-10-20(13-18)24(25,26)27/h3-10,13,17,21-22H,11-12,14-16H2,1-2H3.
What are the key properties of 3-methyl-2-phenyl-1-[2-[[3-(trifluoromethyl)phenyl]methoxymethyl]morpholin-4-yl]butan-1-one?
3-methyl-2-phenyl-1-[2-[[3-(trifluoromethyl)phenyl]methoxymethyl]morpholin-4-yl]butan-1-one has a molecular weight of 435.49 g/mol, XLogP of 4.89, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-phenyl-1-[2-[[3-(trifluoromethyl)phenyl]methoxymethyl]morpholin-4-yl]butan-1-one is sourced from PubChem (CID 46100202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).