1-[(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]-4,4,4-trifluorobutan-1-one

C17H22F3NO5 — CID 134705238

IUPAC1-[(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]-4,4,4-trifluorobutan-1-one
SMILESCOc1ccc([C@@H]2[C@@H](CO)OCCN2C(=O)CCC(F)(F)F)cc1OC
InChIInChI=1S/C17H22F3NO5/c1-24-12-4-3-11(9-13(12)25-2)16-14(10-22)26-8-7-21(16)15(23)5-6-17(18,19)20/h3-4,9,14,16,22H,5-8,10H2,1-2H3/t14-,16-/m1/s1
InChIKeyLCHBIAUQRWEVPG-GDBMZVCRSA-N
MW377.36 g/mol
LogP2.31
Rot. Bonds6

About 1-[(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]-4,4,4-trifluorobutan-1-one

1-[(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]-4,4,4-trifluorobutan-1-one (PubChem CID 134705238) has the molecular formula C17H22F3NO5 and a molecular weight of 377.36 g/mol. Its IUPAC name is 1-[(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]-4,4,4-trifluorobutan-1-one.

Molecular Properties

Compound Name1-[(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]-4,4,4-trifluorobutan-1-one
PubChem CID134705238
Molecular FormulaC17H22F3NO5
Molecular Weight377.36 g/mol
Exact Mass377.15
IUPAC Name1-[(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]-4,4,4-trifluorobutan-1-one
SMILESCOc1ccc([C@@H]2[C@@H](CO)OCCN2C(=O)CCC(F)(F)F)cc1OC
InChIInChI=1S/C17H22F3NO5/c1-24-12-4-3-11(9-13(12)25-2)16-14(10-22)26-8-7-21(16)15(23)5-6-17(18,19)20/h3-4,9,14,16,22H,5-8,10H2,1-2H3/t14-,16-/m1/s1
InChIKeyLCHBIAUQRWEVPG-GDBMZVCRSA-N
XLogP2.31
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.36
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]-4,4,4-trifluorobutan-1-one?
The IUPAC name of 1-[(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]-4,4,4-trifluorobutan-1-one (CID 134705238) is 1-[(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]-4,4,4-trifluorobutan-1-one.
What is the SMILES notation for 1-[(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]-4,4,4-trifluorobutan-1-one?
The canonical SMILES for 1-[(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]-4,4,4-trifluorobutan-1-one is COc1ccc([C@@H]2[C@@H](CO)OCCN2C(=O)CCC(F)(F)F)cc1OC.
What is the InChIKey of 1-[(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]-4,4,4-trifluorobutan-1-one?
The InChIKey is LCHBIAUQRWEVPG-GDBMZVCRSA-N. The full InChI is InChI=1S/C17H22F3NO5/c1-24-12-4-3-11(9-13(12)25-2)16-14(10-22)26-8-7-21(16)15(23)5-6-17(18,19)20/h3-4,9,14,16,22H,5-8,10H2,1-2H3/t14-,16-/m1/s1.
What are the key properties of 1-[(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]-4,4,4-trifluorobutan-1-one?
1-[(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]-4,4,4-trifluorobutan-1-one has a molecular weight of 377.36 g/mol, XLogP of 2.31, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]-4,4,4-trifluorobutan-1-one is sourced from PubChem (CID 134705238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).