4-(3,3-dimethylmorpholin-4-yl)-3,5-difluorobenzaldehyde

C13H15F2NO2 — CID 63050370

IUPAC4-(3,3-dimethylmorpholin-4-yl)-3,5-difluorobenzaldehyde
SMILESCC1(C)COCCN1c1c(F)cc(C=O)cc1F
InChIInChI=1S/C13H15F2NO2/c1-13(2)8-18-4-3-16(13)12-10(14)5-9(7-17)6-11(12)15/h5-7H,3-4,8H2,1-2H3
InChIKeyZESPSIYBHZULMD-UHFFFAOYSA-N
MW255.26 g/mol
LogP2.39
Rot. Bonds2

About 4-(3,3-dimethylmorpholin-4-yl)-3,5-difluorobenzaldehyde

4-(3,3-dimethylmorpholin-4-yl)-3,5-difluorobenzaldehyde (PubChem CID 63050370) has the molecular formula C13H15F2NO2 and a molecular weight of 255.26 g/mol. Its IUPAC name is 4-(3,3-dimethylmorpholin-4-yl)-3,5-difluorobenzaldehyde.

Molecular Properties

Compound Name4-(3,3-dimethylmorpholin-4-yl)-3,5-difluorobenzaldehyde
PubChem CID63050370
Molecular FormulaC13H15F2NO2
Molecular Weight255.26 g/mol
Exact Mass255.11
IUPAC Name4-(3,3-dimethylmorpholin-4-yl)-3,5-difluorobenzaldehyde
SMILESCC1(C)COCCN1c1c(F)cc(C=O)cc1F
InChIInChI=1S/C13H15F2NO2/c1-13(2)8-18-4-3-16(13)12-10(14)5-9(7-17)6-11(12)15/h5-7H,3-4,8H2,1-2H3
InChIKeyZESPSIYBHZULMD-UHFFFAOYSA-N
XLogP2.39
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.26
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3,3-dimethylmorpholin-4-yl)-3,5-difluorobenzaldehyde?
The IUPAC name of 4-(3,3-dimethylmorpholin-4-yl)-3,5-difluorobenzaldehyde (CID 63050370) is 4-(3,3-dimethylmorpholin-4-yl)-3,5-difluorobenzaldehyde.
What is the SMILES notation for 4-(3,3-dimethylmorpholin-4-yl)-3,5-difluorobenzaldehyde?
The canonical SMILES for 4-(3,3-dimethylmorpholin-4-yl)-3,5-difluorobenzaldehyde is CC1(C)COCCN1c1c(F)cc(C=O)cc1F.
What is the InChIKey of 4-(3,3-dimethylmorpholin-4-yl)-3,5-difluorobenzaldehyde?
The InChIKey is ZESPSIYBHZULMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2NO2/c1-13(2)8-18-4-3-16(13)12-10(14)5-9(7-17)6-11(12)15/h5-7H,3-4,8H2,1-2H3.
What are the key properties of 4-(3,3-dimethylmorpholin-4-yl)-3,5-difluorobenzaldehyde?
4-(3,3-dimethylmorpholin-4-yl)-3,5-difluorobenzaldehyde has a molecular weight of 255.26 g/mol, XLogP of 2.39, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3-dimethylmorpholin-4-yl)-3,5-difluorobenzaldehyde is sourced from PubChem (CID 63050370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).