5-bromo-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3,4-difluorobenzaldehyde

C13H14BrF2NO2 — CID 86614497

IUPAC5-bromo-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3,4-difluorobenzaldehyde
SMILESC[C@@H]1CN(c2c(C=O)cc(Br)c(F)c2F)C[C@H](C)O1
InChIInChI=1S/C13H14BrF2NO2/c1-7-4-17(5-8(2)19-7)13-9(6-18)3-10(14)11(15)12(13)16/h3,6-8H,4-5H2,1-2H3/t7-,8+
InChIKeyZEKMMJFJVSCFLO-OCAPTIKFSA-N
MW334.16 g/mol
LogP3.15
Rot. Bonds2

About 5-bromo-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3,4-difluorobenzaldehyde

5-bromo-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3,4-difluorobenzaldehyde (PubChem CID 86614497) has the molecular formula C13H14BrF2NO2 and a molecular weight of 334.16 g/mol. Its IUPAC name is 5-bromo-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3,4-difluorobenzaldehyde.

Molecular Properties

Compound Name5-bromo-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3,4-difluorobenzaldehyde
PubChem CID86614497
Molecular FormulaC13H14BrF2NO2
Molecular Weight334.16 g/mol
Exact Mass333.02
IUPAC Name5-bromo-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3,4-difluorobenzaldehyde
SMILESC[C@@H]1CN(c2c(C=O)cc(Br)c(F)c2F)C[C@H](C)O1
InChIInChI=1S/C13H14BrF2NO2/c1-7-4-17(5-8(2)19-7)13-9(6-18)3-10(14)11(15)12(13)16/h3,6-8H,4-5H2,1-2H3/t7-,8+
InChIKeyZEKMMJFJVSCFLO-OCAPTIKFSA-N
XLogP3.15
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.16
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3,4-difluorobenzaldehyde?
The IUPAC name of 5-bromo-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3,4-difluorobenzaldehyde (CID 86614497) is 5-bromo-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3,4-difluorobenzaldehyde.
What is the SMILES notation for 5-bromo-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3,4-difluorobenzaldehyde?
The canonical SMILES for 5-bromo-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3,4-difluorobenzaldehyde is C[C@@H]1CN(c2c(C=O)cc(Br)c(F)c2F)C[C@H](C)O1.
What is the InChIKey of 5-bromo-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3,4-difluorobenzaldehyde?
The InChIKey is ZEKMMJFJVSCFLO-OCAPTIKFSA-N. The full InChI is InChI=1S/C13H14BrF2NO2/c1-7-4-17(5-8(2)19-7)13-9(6-18)3-10(14)11(15)12(13)16/h3,6-8H,4-5H2,1-2H3/t7-,8+.
What are the key properties of 5-bromo-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3,4-difluorobenzaldehyde?
5-bromo-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3,4-difluorobenzaldehyde has a molecular weight of 334.16 g/mol, XLogP of 3.15, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3,4-difluorobenzaldehyde is sourced from PubChem (CID 86614497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).