2-chloro-N-[[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]methyl]acetamide

C15H20ClFN2O2 — CID 96582200

IUPAC2-chloro-N-[[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]methyl]acetamide
SMILESC[C@H]1CN(c2ccc(CNC(=O)CCl)cc2F)C[C@H](C)O1
InChIInChI=1S/C15H20ClFN2O2/c1-10-8-19(9-11(2)21-10)14-4-3-12(5-13(14)17)7-18-15(20)6-16/h3-5,10-11H,6-9H2,1-2H3,(H,18,20)/t10-,11-/m0/s1
InChIKeyJLJZYFJUQMMLCQ-QWRGUYRKSA-N
MW314.79 g/mol
LogP2.29
Rot. Bonds4

About 2-chloro-N-[[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]methyl]acetamide

2-chloro-N-[[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]methyl]acetamide (PubChem CID 96582200) has the molecular formula C15H20ClFN2O2 and a molecular weight of 314.79 g/mol. Its IUPAC name is 2-chloro-N-[[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]methyl]acetamide.

Molecular Properties

Compound Name2-chloro-N-[[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]methyl]acetamide
PubChem CID96582200
Molecular FormulaC15H20ClFN2O2
Molecular Weight314.79 g/mol
Exact Mass314.12
IUPAC Name2-chloro-N-[[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]methyl]acetamide
SMILESC[C@H]1CN(c2ccc(CNC(=O)CCl)cc2F)C[C@H](C)O1
InChIInChI=1S/C15H20ClFN2O2/c1-10-8-19(9-11(2)21-10)14-4-3-12(5-13(14)17)7-18-15(20)6-16/h3-5,10-11H,6-9H2,1-2H3,(H,18,20)/t10-,11-/m0/s1
InChIKeyJLJZYFJUQMMLCQ-QWRGUYRKSA-N
XLogP2.29
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.79
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]methyl]acetamide?
The IUPAC name of 2-chloro-N-[[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]methyl]acetamide (CID 96582200) is 2-chloro-N-[[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]methyl]acetamide.
What is the SMILES notation for 2-chloro-N-[[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]methyl]acetamide?
The canonical SMILES for 2-chloro-N-[[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]methyl]acetamide is C[C@H]1CN(c2ccc(CNC(=O)CCl)cc2F)C[C@H](C)O1.
What is the InChIKey of 2-chloro-N-[[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]methyl]acetamide?
The InChIKey is JLJZYFJUQMMLCQ-QWRGUYRKSA-N. The full InChI is InChI=1S/C15H20ClFN2O2/c1-10-8-19(9-11(2)21-10)14-4-3-12(5-13(14)17)7-18-15(20)6-16/h3-5,10-11H,6-9H2,1-2H3,(H,18,20)/t10-,11-/m0/s1.
What are the key properties of 2-chloro-N-[[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]methyl]acetamide?
2-chloro-N-[[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]methyl]acetamide has a molecular weight of 314.79 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]methyl]acetamide is sourced from PubChem (CID 96582200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).