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

C15H17F2NO3 — CID 58847058

IUPAC5-acetyl-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3,4-difluorobenzaldehyde
SMILESCC(=O)c1cc(C=O)c(N2C[C@@H](C)O[C@@H](C)C2)c(F)c1F
InChIInChI=1S/C15H17F2NO3/c1-8-5-18(6-9(2)21-8)15-11(7-19)4-12(10(3)20)13(16)14(15)17/h4,7-9H,5-6H2,1-3H3/t8-,9+
InChIKeyFJAWWMXTWDVZEL-DTORHVGOSA-N
MW297.30 g/mol
LogP2.59
Rot. Bonds3

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

5-acetyl-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3,4-difluorobenzaldehyde (PubChem CID 58847058) has the molecular formula C15H17F2NO3 and a molecular weight of 297.30 g/mol. Its IUPAC name is 5-acetyl-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3,4-difluorobenzaldehyde.

Molecular Properties

Compound Name5-acetyl-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3,4-difluorobenzaldehyde
PubChem CID58847058
Molecular FormulaC15H17F2NO3
Molecular Weight297.30 g/mol
Exact Mass297.12
IUPAC Name5-acetyl-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3,4-difluorobenzaldehyde
SMILESCC(=O)c1cc(C=O)c(N2C[C@@H](C)O[C@@H](C)C2)c(F)c1F
InChIInChI=1S/C15H17F2NO3/c1-8-5-18(6-9(2)21-8)15-11(7-19)4-12(10(3)20)13(16)14(15)17/h4,7-9H,5-6H2,1-3H3/t8-,9+
InChIKeyFJAWWMXTWDVZEL-DTORHVGOSA-N
XLogP2.59
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.30
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-acetyl-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3,4-difluorobenzaldehyde?
The IUPAC name of 5-acetyl-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3,4-difluorobenzaldehyde (CID 58847058) is 5-acetyl-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3,4-difluorobenzaldehyde.
What is the SMILES notation for 5-acetyl-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3,4-difluorobenzaldehyde?
The canonical SMILES for 5-acetyl-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3,4-difluorobenzaldehyde is CC(=O)c1cc(C=O)c(N2C[C@@H](C)O[C@@H](C)C2)c(F)c1F.
What is the InChIKey of 5-acetyl-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3,4-difluorobenzaldehyde?
The InChIKey is FJAWWMXTWDVZEL-DTORHVGOSA-N. The full InChI is InChI=1S/C15H17F2NO3/c1-8-5-18(6-9(2)21-8)15-11(7-19)4-12(10(3)20)13(16)14(15)17/h4,7-9H,5-6H2,1-3H3/t8-,9+.
What are the key properties of 5-acetyl-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3,4-difluorobenzaldehyde?
5-acetyl-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3,4-difluorobenzaldehyde has a molecular weight of 297.30 g/mol, XLogP of 2.59, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3,4-difluorobenzaldehyde is sourced from PubChem (CID 58847058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).