[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-[1-(2,2,2-trifluoroethyl)pyrrol-2-yl]methanone

C13H17F3N2O3 — CID 114609733

IUPAC[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-[1-(2,2,2-trifluoroethyl)pyrrol-2-yl]methanone
SMILESCC1COC(CO)CN1C(=O)c1cccn1CC(F)(F)F
InChIInChI=1S/C13H17F3N2O3/c1-9-7-21-10(6-19)5-18(9)12(20)11-3-2-4-17(11)8-13(14,15)16/h2-4,9-10,19H,5-8H2,1H3
InChIKeyPKTSFOYUUZFIJD-UHFFFAOYSA-N
MW306.28 g/mol
LogP1.27
Rot. Bonds3

About [2-(hydroxymethyl)-5-methylmorpholin-4-yl]-[1-(2,2,2-trifluoroethyl)pyrrol-2-yl]methanone

[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-[1-(2,2,2-trifluoroethyl)pyrrol-2-yl]methanone (PubChem CID 114609733) has the molecular formula C13H17F3N2O3 and a molecular weight of 306.28 g/mol. Its IUPAC name is [2-(hydroxymethyl)-5-methylmorpholin-4-yl]-[1-(2,2,2-trifluoroethyl)pyrrol-2-yl]methanone.

Molecular Properties

Compound Name[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-[1-(2,2,2-trifluoroethyl)pyrrol-2-yl]methanone
PubChem CID114609733
Molecular FormulaC13H17F3N2O3
Molecular Weight306.28 g/mol
Exact Mass306.12
IUPAC Name[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-[1-(2,2,2-trifluoroethyl)pyrrol-2-yl]methanone
SMILESCC1COC(CO)CN1C(=O)c1cccn1CC(F)(F)F
InChIInChI=1S/C13H17F3N2O3/c1-9-7-21-10(6-19)5-18(9)12(20)11-3-2-4-17(11)8-13(14,15)16/h2-4,9-10,19H,5-8H2,1H3
InChIKeyPKTSFOYUUZFIJD-UHFFFAOYSA-N
XLogP1.27
TPSA54.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.28
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [2-(hydroxymethyl)-5-methylmorpholin-4-yl]-[1-(2,2,2-trifluoroethyl)pyrrol-2-yl]methanone with MolForge

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Related Compounds

[5-(aminomethyl)-2-methylpiperidin-1-yl]-[1-(2,2,2-trifluoroethyl)pyrrol-2-yl]methanone
CID 114610349
(2-amino-3-fluorophenyl)-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methanone
CID 81212668
(3-chloro-2-fluorophenyl)-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methanone
CID 81266511
[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-(6-methyl-2-pyridinyl)methanone
CID 81208343
(2-hydrazinylphenyl)-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methanone
CID 81214213
[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-(3-hydroxy-2-pyridinyl)methanone
CID 81203609
[4-fluoro-2-(trifluoromethyl)phenyl]-[(2S,5R)-2-(hydroxymethyl)-5-methylmorpholin-4-yl]methanone
CID 97157511
[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-(1H-indazol-3-yl)methanone
CID 81219563
(3,5-dibromophenyl)-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methanone
CID 103909324
[(2S,5R)-2-(hydroxymethyl)-5-methylmorpholin-4-yl]-(1-methyl-3-propan-2-ylpyrazol-5-yl)methanone
CID 97329931
(2-chloro-6-fluorophenyl)-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methanone
CID 81209256
[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-(3,4,5-trifluorophenyl)methanone
CID 81202743

Frequently Asked Questions

What is the IUPAC name of [2-(hydroxymethyl)-5-methylmorpholin-4-yl]-[1-(2,2,2-trifluoroethyl)pyrrol-2-yl]methanone?
The IUPAC name of [2-(hydroxymethyl)-5-methylmorpholin-4-yl]-[1-(2,2,2-trifluoroethyl)pyrrol-2-yl]methanone (CID 114609733) is [2-(hydroxymethyl)-5-methylmorpholin-4-yl]-[1-(2,2,2-trifluoroethyl)pyrrol-2-yl]methanone.
What is the SMILES notation for [2-(hydroxymethyl)-5-methylmorpholin-4-yl]-[1-(2,2,2-trifluoroethyl)pyrrol-2-yl]methanone?
The canonical SMILES for [2-(hydroxymethyl)-5-methylmorpholin-4-yl]-[1-(2,2,2-trifluoroethyl)pyrrol-2-yl]methanone is CC1COC(CO)CN1C(=O)c1cccn1CC(F)(F)F.
What is the InChIKey of [2-(hydroxymethyl)-5-methylmorpholin-4-yl]-[1-(2,2,2-trifluoroethyl)pyrrol-2-yl]methanone?
The InChIKey is PKTSFOYUUZFIJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2O3/c1-9-7-21-10(6-19)5-18(9)12(20)11-3-2-4-17(11)8-13(14,15)16/h2-4,9-10,19H,5-8H2,1H3.
What are the key properties of [2-(hydroxymethyl)-5-methylmorpholin-4-yl]-[1-(2,2,2-trifluoroethyl)pyrrol-2-yl]methanone?
[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-[1-(2,2,2-trifluoroethyl)pyrrol-2-yl]methanone has a molecular weight of 306.28 g/mol, XLogP of 1.27, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(hydroxymethyl)-5-methylmorpholin-4-yl]-[1-(2,2,2-trifluoroethyl)pyrrol-2-yl]methanone is sourced from PubChem (CID 114609733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).