5-methoxy-2-[[(2S)-2-(trifluoromethyl)morpholin-4-yl]methyl]pyran-4-one

C12H14F3NO4 — CID 95551731

IUPAC5-methoxy-2-[[(2S)-2-(trifluoromethyl)morpholin-4-yl]methyl]pyran-4-one
SMILESCOc1coc(CN2CCO[C@H](C(F)(F)F)C2)cc1=O
InChIInChI=1S/C12H14F3NO4/c1-18-10-7-20-8(4-9(10)17)5-16-2-3-19-11(6-16)12(13,14)15/h4,7,11H,2-3,5-6H2,1H3/t11-/m0/s1
InChIKeyDITKRMNUDHDENQ-NSHDSACASA-N
MW293.24 g/mol
LogP1.41
Rot. Bonds3

About 5-methoxy-2-[[(2S)-2-(trifluoromethyl)morpholin-4-yl]methyl]pyran-4-one

5-methoxy-2-[[(2S)-2-(trifluoromethyl)morpholin-4-yl]methyl]pyran-4-one (PubChem CID 95551731) has the molecular formula C12H14F3NO4 and a molecular weight of 293.24 g/mol. Its IUPAC name is 5-methoxy-2-[[(2S)-2-(trifluoromethyl)morpholin-4-yl]methyl]pyran-4-one.

Molecular Properties

Compound Name5-methoxy-2-[[(2S)-2-(trifluoromethyl)morpholin-4-yl]methyl]pyran-4-one
PubChem CID95551731
Molecular FormulaC12H14F3NO4
Molecular Weight293.24 g/mol
Exact Mass293.09
IUPAC Name5-methoxy-2-[[(2S)-2-(trifluoromethyl)morpholin-4-yl]methyl]pyran-4-one
SMILESCOc1coc(CN2CCO[C@H](C(F)(F)F)C2)cc1=O
InChIInChI=1S/C12H14F3NO4/c1-18-10-7-20-8(4-9(10)17)5-16-2-3-19-11(6-16)12(13,14)15/h4,7,11H,2-3,5-6H2,1H3/t11-/m0/s1
InChIKeyDITKRMNUDHDENQ-NSHDSACASA-N
XLogP1.41
TPSA51.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.24
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2-[[(2S)-2-(trifluoromethyl)morpholin-4-yl]methyl]pyran-4-one?
The IUPAC name of 5-methoxy-2-[[(2S)-2-(trifluoromethyl)morpholin-4-yl]methyl]pyran-4-one (CID 95551731) is 5-methoxy-2-[[(2S)-2-(trifluoromethyl)morpholin-4-yl]methyl]pyran-4-one.
What is the SMILES notation for 5-methoxy-2-[[(2S)-2-(trifluoromethyl)morpholin-4-yl]methyl]pyran-4-one?
The canonical SMILES for 5-methoxy-2-[[(2S)-2-(trifluoromethyl)morpholin-4-yl]methyl]pyran-4-one is COc1coc(CN2CCO[C@H](C(F)(F)F)C2)cc1=O.
What is the InChIKey of 5-methoxy-2-[[(2S)-2-(trifluoromethyl)morpholin-4-yl]methyl]pyran-4-one?
The InChIKey is DITKRMNUDHDENQ-NSHDSACASA-N. The full InChI is InChI=1S/C12H14F3NO4/c1-18-10-7-20-8(4-9(10)17)5-16-2-3-19-11(6-16)12(13,14)15/h4,7,11H,2-3,5-6H2,1H3/t11-/m0/s1.
What are the key properties of 5-methoxy-2-[[(2S)-2-(trifluoromethyl)morpholin-4-yl]methyl]pyran-4-one?
5-methoxy-2-[[(2S)-2-(trifluoromethyl)morpholin-4-yl]methyl]pyran-4-one has a molecular weight of 293.24 g/mol, XLogP of 1.41, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2-[[(2S)-2-(trifluoromethyl)morpholin-4-yl]methyl]pyran-4-one is sourced from PubChem (CID 95551731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).