2-(2-chloro-4-fluorophenyl)-1-[(2S,5S)-2-(hydroxymethyl)-5-methylmorpholin-4-yl]ethanone

C14H17ClFNO3 — CID 99703393

IUPAC2-(2-chloro-4-fluorophenyl)-1-[(2S,5S)-2-(hydroxymethyl)-5-methylmorpholin-4-yl]ethanone
SMILESC[C@H]1CO[C@H](CO)CN1C(=O)Cc1ccc(F)cc1Cl
InChIInChI=1S/C14H17ClFNO3/c1-9-8-20-12(7-18)6-17(9)14(19)4-10-2-3-11(16)5-13(10)15/h2-3,5,9,12,18H,4,6-8H2,1H3/t9-,12-/m0/s1
InChIKeyUADWPRRWVXPQCQ-CABZTGNLSA-N
MW301.74 g/mol
LogP1.63
Rot. Bonds3

About 2-(2-chloro-4-fluorophenyl)-1-[(2S,5S)-2-(hydroxymethyl)-5-methylmorpholin-4-yl]ethanone

2-(2-chloro-4-fluorophenyl)-1-[(2S,5S)-2-(hydroxymethyl)-5-methylmorpholin-4-yl]ethanone (PubChem CID 99703393) has the molecular formula C14H17ClFNO3 and a molecular weight of 301.74 g/mol. Its IUPAC name is 2-(2-chloro-4-fluorophenyl)-1-[(2S,5S)-2-(hydroxymethyl)-5-methylmorpholin-4-yl]ethanone.

Molecular Properties

Compound Name2-(2-chloro-4-fluorophenyl)-1-[(2S,5S)-2-(hydroxymethyl)-5-methylmorpholin-4-yl]ethanone
PubChem CID99703393
Molecular FormulaC14H17ClFNO3
Molecular Weight301.74 g/mol
Exact Mass301.09
IUPAC Name2-(2-chloro-4-fluorophenyl)-1-[(2S,5S)-2-(hydroxymethyl)-5-methylmorpholin-4-yl]ethanone
SMILESC[C@H]1CO[C@H](CO)CN1C(=O)Cc1ccc(F)cc1Cl
InChIInChI=1S/C14H17ClFNO3/c1-9-8-20-12(7-18)6-17(9)14(19)4-10-2-3-11(16)5-13(10)15/h2-3,5,9,12,18H,4,6-8H2,1H3/t9-,12-/m0/s1
InChIKeyUADWPRRWVXPQCQ-CABZTGNLSA-N
XLogP1.63
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.74
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4-fluorophenyl)-1-[(2S,5S)-2-(hydroxymethyl)-5-methylmorpholin-4-yl]ethanone?
The IUPAC name of 2-(2-chloro-4-fluorophenyl)-1-[(2S,5S)-2-(hydroxymethyl)-5-methylmorpholin-4-yl]ethanone (CID 99703393) is 2-(2-chloro-4-fluorophenyl)-1-[(2S,5S)-2-(hydroxymethyl)-5-methylmorpholin-4-yl]ethanone.
What is the SMILES notation for 2-(2-chloro-4-fluorophenyl)-1-[(2S,5S)-2-(hydroxymethyl)-5-methylmorpholin-4-yl]ethanone?
The canonical SMILES for 2-(2-chloro-4-fluorophenyl)-1-[(2S,5S)-2-(hydroxymethyl)-5-methylmorpholin-4-yl]ethanone is C[C@H]1CO[C@H](CO)CN1C(=O)Cc1ccc(F)cc1Cl.
What is the InChIKey of 2-(2-chloro-4-fluorophenyl)-1-[(2S,5S)-2-(hydroxymethyl)-5-methylmorpholin-4-yl]ethanone?
The InChIKey is UADWPRRWVXPQCQ-CABZTGNLSA-N. The full InChI is InChI=1S/C14H17ClFNO3/c1-9-8-20-12(7-18)6-17(9)14(19)4-10-2-3-11(16)5-13(10)15/h2-3,5,9,12,18H,4,6-8H2,1H3/t9-,12-/m0/s1.
What are the key properties of 2-(2-chloro-4-fluorophenyl)-1-[(2S,5S)-2-(hydroxymethyl)-5-methylmorpholin-4-yl]ethanone?
2-(2-chloro-4-fluorophenyl)-1-[(2S,5S)-2-(hydroxymethyl)-5-methylmorpholin-4-yl]ethanone has a molecular weight of 301.74 g/mol, XLogP of 1.63, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4-fluorophenyl)-1-[(2S,5S)-2-(hydroxymethyl)-5-methylmorpholin-4-yl]ethanone is sourced from PubChem (CID 99703393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).