1-[2-bromo-4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]ethanone

C14H18BrNO2 — CID 114068730

IUPAC1-[2-bromo-4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(N2C[C@@H](C)O[C@@H](C)C2)cc1Br
InChIInChI=1S/C14H18BrNO2/c1-9-7-16(8-10(2)18-9)12-4-5-13(11(3)17)14(15)6-12/h4-6,9-10H,7-8H2,1-3H3/t9-,10+
InChIKeyNXLAPRQGVFUMRS-AOOOYVTPSA-N
MW312.21 g/mol
LogP3.27
Rot. Bonds2

About 1-[2-bromo-4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]ethanone

1-[2-bromo-4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]ethanone (PubChem CID 114068730) has the molecular formula C14H18BrNO2 and a molecular weight of 312.21 g/mol. Its IUPAC name is 1-[2-bromo-4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[2-bromo-4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]ethanone
PubChem CID114068730
Molecular FormulaC14H18BrNO2
Molecular Weight312.21 g/mol
Exact Mass311.05
IUPAC Name1-[2-bromo-4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(N2C[C@@H](C)O[C@@H](C)C2)cc1Br
InChIInChI=1S/C14H18BrNO2/c1-9-7-16(8-10(2)18-9)12-4-5-13(11(3)17)14(15)6-12/h4-6,9-10H,7-8H2,1-3H3/t9-,10+
InChIKeyNXLAPRQGVFUMRS-AOOOYVTPSA-N
XLogP3.27
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.21
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-bromo-4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]ethanone?
The IUPAC name of 1-[2-bromo-4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]ethanone (CID 114068730) is 1-[2-bromo-4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]ethanone.
What is the SMILES notation for 1-[2-bromo-4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]ethanone?
The canonical SMILES for 1-[2-bromo-4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]ethanone is CC(=O)c1ccc(N2C[C@@H](C)O[C@@H](C)C2)cc1Br.
What is the InChIKey of 1-[2-bromo-4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]ethanone?
The InChIKey is NXLAPRQGVFUMRS-AOOOYVTPSA-N. The full InChI is InChI=1S/C14H18BrNO2/c1-9-7-16(8-10(2)18-9)12-4-5-13(11(3)17)14(15)6-12/h4-6,9-10H,7-8H2,1-3H3/t9-,10+.
What are the key properties of 1-[2-bromo-4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]ethanone?
1-[2-bromo-4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]ethanone has a molecular weight of 312.21 g/mol, XLogP of 3.27, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-bromo-4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]ethanone is sourced from PubChem (CID 114068730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).