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

C15H15F2NO2 — CID 86646499

IUPAC2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-ethynyl-3,4-difluorobenzaldehyde
SMILESC#Cc1cc(C=O)c(N2C[C@@H](C)O[C@@H](C)C2)c(F)c1F
InChIInChI=1S/C15H15F2NO2/c1-4-11-5-12(8-19)15(14(17)13(11)16)18-6-9(2)20-10(3)7-18/h1,5,8-10H,6-7H2,2-3H3/t9-,10+
InChIKeyIXGVHOJXMVYAJR-AOOOYVTPSA-N
MW279.29 g/mol
LogP2.37
Rot. Bonds2

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

2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-ethynyl-3,4-difluorobenzaldehyde (PubChem CID 86646499) has the molecular formula C15H15F2NO2 and a molecular weight of 279.29 g/mol. Its IUPAC name is 2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-ethynyl-3,4-difluorobenzaldehyde.

Molecular Properties

Compound Name2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-ethynyl-3,4-difluorobenzaldehyde
PubChem CID86646499
Molecular FormulaC15H15F2NO2
Molecular Weight279.29 g/mol
Exact Mass279.11
IUPAC Name2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-ethynyl-3,4-difluorobenzaldehyde
SMILESC#Cc1cc(C=O)c(N2C[C@@H](C)O[C@@H](C)C2)c(F)c1F
InChIInChI=1S/C15H15F2NO2/c1-4-11-5-12(8-19)15(14(17)13(11)16)18-6-9(2)20-10(3)7-18/h1,5,8-10H,6-7H2,2-3H3/t9-,10+
InChIKeyIXGVHOJXMVYAJR-AOOOYVTPSA-N
XLogP2.37
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.29
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-ethynyl-3,4-difluorobenzaldehyde?
The IUPAC name of 2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-ethynyl-3,4-difluorobenzaldehyde (CID 86646499) is 2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-ethynyl-3,4-difluorobenzaldehyde.
What is the SMILES notation for 2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-ethynyl-3,4-difluorobenzaldehyde?
The canonical SMILES for 2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-ethynyl-3,4-difluorobenzaldehyde is C#Cc1cc(C=O)c(N2C[C@@H](C)O[C@@H](C)C2)c(F)c1F.
What is the InChIKey of 2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-ethynyl-3,4-difluorobenzaldehyde?
The InChIKey is IXGVHOJXMVYAJR-AOOOYVTPSA-N. The full InChI is InChI=1S/C15H15F2NO2/c1-4-11-5-12(8-19)15(14(17)13(11)16)18-6-9(2)20-10(3)7-18/h1,5,8-10H,6-7H2,2-3H3/t9-,10+.
What are the key properties of 2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-ethynyl-3,4-difluorobenzaldehyde?
2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-ethynyl-3,4-difluorobenzaldehyde has a molecular weight of 279.29 g/mol, XLogP of 2.37, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-ethynyl-3,4-difluorobenzaldehyde is sourced from PubChem (CID 86646499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).