[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-(3,4,5-trifluorophenyl)methanone

C13H14F3NO3 — CID 81202743

IUPAC[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-(3,4,5-trifluorophenyl)methanone
SMILESCC1COC(CO)CN1C(=O)c1cc(F)c(F)c(F)c1
InChIInChI=1S/C13H14F3NO3/c1-7-6-20-9(5-18)4-17(7)13(19)8-2-10(14)12(16)11(15)3-8/h2-3,7,9,18H,4-6H2,1H3
InChIKeyBXFBGYXQBQULGB-UHFFFAOYSA-N
MW289.25 g/mol
LogP1.33
Rot. Bonds2

About [2-(hydroxymethyl)-5-methylmorpholin-4-yl]-(3,4,5-trifluorophenyl)methanone

[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-(3,4,5-trifluorophenyl)methanone (PubChem CID 81202743) has the molecular formula C13H14F3NO3 and a molecular weight of 289.25 g/mol. Its IUPAC name is [2-(hydroxymethyl)-5-methylmorpholin-4-yl]-(3,4,5-trifluorophenyl)methanone.

Molecular Properties

Compound Name[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-(3,4,5-trifluorophenyl)methanone
PubChem CID81202743
Molecular FormulaC13H14F3NO3
Molecular Weight289.25 g/mol
Exact Mass289.09
IUPAC Name[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-(3,4,5-trifluorophenyl)methanone
SMILESCC1COC(CO)CN1C(=O)c1cc(F)c(F)c(F)c1
InChIInChI=1S/C13H14F3NO3/c1-7-6-20-9(5-18)4-17(7)13(19)8-2-10(14)12(16)11(15)3-8/h2-3,7,9,18H,4-6H2,1H3
InChIKeyBXFBGYXQBQULGB-UHFFFAOYSA-N
XLogP1.33
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.25
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

(3,5-dibromophenyl)-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methanone
CID 103909324
(3-bromo-4-fluorophenyl)-[(2R,5R)-2-(hydroxymethyl)-5-methylmorpholin-4-yl]methanone
CID 97250594
(3-bromo-5-methylphenyl)-[(2S,5S)-2-(hydroxymethyl)-5-methylmorpholin-4-yl]methanone
CID 99606476
(2-amino-4,5-difluorophenyl)-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methanone
CID 81205548
(3,5-dichloro-4-methoxyphenyl)-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methanone
CID 81208657
[2-chloro-6-(methylamino)-4-pyridinyl]-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methanone
CID 81213227
[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-(5-hydroxy-3-pyridinyl)methanone
CID 81203700
[3-(chloromethyl)phenyl]-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methanone
CID 81203352
[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-[3-methyl-4-(methylamino)phenyl]methanone
CID 81213448
(3-amino-2,6-difluorophenyl)-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methanone
CID 81205909
[4-(difluoromethoxy)phenyl]-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methanone
CID 81198572
[4-(dimethylamino)-2-fluorophenyl]-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methanone
CID 75436702

Frequently Asked Questions

What is the IUPAC name of [2-(hydroxymethyl)-5-methylmorpholin-4-yl]-(3,4,5-trifluorophenyl)methanone?
The IUPAC name of [2-(hydroxymethyl)-5-methylmorpholin-4-yl]-(3,4,5-trifluorophenyl)methanone (CID 81202743) is [2-(hydroxymethyl)-5-methylmorpholin-4-yl]-(3,4,5-trifluorophenyl)methanone.
What is the SMILES notation for [2-(hydroxymethyl)-5-methylmorpholin-4-yl]-(3,4,5-trifluorophenyl)methanone?
The canonical SMILES for [2-(hydroxymethyl)-5-methylmorpholin-4-yl]-(3,4,5-trifluorophenyl)methanone is CC1COC(CO)CN1C(=O)c1cc(F)c(F)c(F)c1.
What is the InChIKey of [2-(hydroxymethyl)-5-methylmorpholin-4-yl]-(3,4,5-trifluorophenyl)methanone?
The InChIKey is BXFBGYXQBQULGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NO3/c1-7-6-20-9(5-18)4-17(7)13(19)8-2-10(14)12(16)11(15)3-8/h2-3,7,9,18H,4-6H2,1H3.
What are the key properties of [2-(hydroxymethyl)-5-methylmorpholin-4-yl]-(3,4,5-trifluorophenyl)methanone?
[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-(3,4,5-trifluorophenyl)methanone has a molecular weight of 289.25 g/mol, XLogP of 1.33, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(hydroxymethyl)-5-methylmorpholin-4-yl]-(3,4,5-trifluorophenyl)methanone is sourced from PubChem (CID 81202743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).