3-(2,4-difluorophenyl)-1-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]butan-1-one

C16H21F2NO3 — CID 75436704

IUPAC3-(2,4-difluorophenyl)-1-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]butan-1-one
SMILESCC(CC(=O)N1CC(CO)OCC1C)c1ccc(F)cc1F
InChIInChI=1S/C16H21F2NO3/c1-10(14-4-3-12(17)6-15(14)18)5-16(21)19-7-13(8-20)22-9-11(19)2/h3-4,6,10-11,13,20H,5,7-9H2,1-2H3
InChIKeySZQDTBOUOKUBED-UHFFFAOYSA-N
MW313.34 g/mol
LogP2.07
Rot. Bonds4

About 3-(2,4-difluorophenyl)-1-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]butan-1-one

3-(2,4-difluorophenyl)-1-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]butan-1-one (PubChem CID 75436704) has the molecular formula C16H21F2NO3 and a molecular weight of 313.34 g/mol. Its IUPAC name is 3-(2,4-difluorophenyl)-1-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]butan-1-one.

Molecular Properties

Compound Name3-(2,4-difluorophenyl)-1-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]butan-1-one
PubChem CID75436704
Molecular FormulaC16H21F2NO3
Molecular Weight313.34 g/mol
Exact Mass313.15
IUPAC Name3-(2,4-difluorophenyl)-1-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]butan-1-one
SMILESCC(CC(=O)N1CC(CO)OCC1C)c1ccc(F)cc1F
InChIInChI=1S/C16H21F2NO3/c1-10(14-4-3-12(17)6-15(14)18)5-16(21)19-7-13(8-20)22-9-11(19)2/h3-4,6,10-11,13,20H,5,7-9H2,1-2H3
InChIKeySZQDTBOUOKUBED-UHFFFAOYSA-N
XLogP2.07
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.34
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-3-(2,4-difluorophenyl)-1-[(2R,5R)-2-(hydroxymethyl)-5-methylmorpholin-4-yl]butan-1-one
CID 97250606
2-(4-fluorophenyl)-1-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]ethanone
CID 81207945
2-(2-chloro-4-fluorophenyl)-1-[(2S,5R)-2-(hydroxymethyl)-5-methylmorpholin-4-yl]ethanone
CID 99703392
2-(2-chloro-4-fluorophenyl)-1-[(2S,5S)-2-(hydroxymethyl)-5-methylmorpholin-4-yl]ethanone
CID 99703393
3-(3,4-difluorophenyl)-1-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]propan-1-one
CID 81196608
[4-fluoro-2-(trifluoromethyl)phenyl]-[(2S,5R)-2-(hydroxymethyl)-5-methylmorpholin-4-yl]methanone
CID 97157511
[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-(3,4,5-trifluorophenyl)methanone
CID 81202743
3-(2,4-difluorophenyl)-1-(2-methyl-1,1-dioxo-1,4-thiazinan-4-yl)butan-1-one
CID 166403277
(3-bromo-4-fluorophenyl)-[(2R,5R)-2-(hydroxymethyl)-5-methylmorpholin-4-yl]methanone
CID 97250594
1-[2-(chloromethyl)-5-methylmorpholin-4-yl]-3-methylbutan-1-one
CID 81211802
(2-amino-4,5-difluorophenyl)-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methanone
CID 81205548
3-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-3-oxopropanoic acid
CID 81212677

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-difluorophenyl)-1-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]butan-1-one?
The IUPAC name of 3-(2,4-difluorophenyl)-1-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]butan-1-one (CID 75436704) is 3-(2,4-difluorophenyl)-1-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]butan-1-one.
What is the SMILES notation for 3-(2,4-difluorophenyl)-1-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]butan-1-one?
The canonical SMILES for 3-(2,4-difluorophenyl)-1-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]butan-1-one is CC(CC(=O)N1CC(CO)OCC1C)c1ccc(F)cc1F.
What is the InChIKey of 3-(2,4-difluorophenyl)-1-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]butan-1-one?
The InChIKey is SZQDTBOUOKUBED-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F2NO3/c1-10(14-4-3-12(17)6-15(14)18)5-16(21)19-7-13(8-20)22-9-11(19)2/h3-4,6,10-11,13,20H,5,7-9H2,1-2H3.
What are the key properties of 3-(2,4-difluorophenyl)-1-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]butan-1-one?
3-(2,4-difluorophenyl)-1-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]butan-1-one has a molecular weight of 313.34 g/mol, XLogP of 2.07, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-difluorophenyl)-1-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]butan-1-one is sourced from PubChem (CID 75436704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).