2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3,4-difluoro-5-[(Z)-pyrrolidin-1-yliminomethyl]benzaldehyde

C18H23F2N3O2 — CID 87471841

IUPAC2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3,4-difluoro-5-[(Z)-pyrrolidin-1-yliminomethyl]benzaldehyde
SMILESC[C@@H]1CN(c2c(C=O)cc(/C=N\N3CCCC3)c(F)c2F)C[C@H](C)O1
InChIInChI=1S/C18H23F2N3O2/c1-12-9-22(10-13(2)25-12)18-15(11-24)7-14(16(19)17(18)20)8-21-23-5-3-4-6-23/h7-8,11-13H,3-6,9-10H2,1-2H3/b21-8-/t12-,13+
InChIKeyOLDSDWHGXLEHDP-HMOSOKQLSA-N
MW351.40 g/mol
LogP2.82
Rot. Bonds4

About 2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3,4-difluoro-5-[(Z)-pyrrolidin-1-yliminomethyl]benzaldehyde

2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3,4-difluoro-5-[(Z)-pyrrolidin-1-yliminomethyl]benzaldehyde (PubChem CID 87471841) has the molecular formula C18H23F2N3O2 and a molecular weight of 351.40 g/mol. Its IUPAC name is 2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3,4-difluoro-5-[(Z)-pyrrolidin-1-yliminomethyl]benzaldehyde.

Molecular Properties

Compound Name2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3,4-difluoro-5-[(Z)-pyrrolidin-1-yliminomethyl]benzaldehyde
PubChem CID87471841
Molecular FormulaC18H23F2N3O2
Molecular Weight351.40 g/mol
Exact Mass351.18
IUPAC Name2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3,4-difluoro-5-[(Z)-pyrrolidin-1-yliminomethyl]benzaldehyde
SMILESC[C@@H]1CN(c2c(C=O)cc(/C=N\N3CCCC3)c(F)c2F)C[C@H](C)O1
InChIInChI=1S/C18H23F2N3O2/c1-12-9-22(10-13(2)25-12)18-15(11-24)7-14(16(19)17(18)20)8-21-23-5-3-4-6-23/h7-8,11-13H,3-6,9-10H2,1-2H3/b21-8-/t12-,13+
InChIKeyOLDSDWHGXLEHDP-HMOSOKQLSA-N
XLogP2.82
TPSA45.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-(2,6-Dimethylmorpholin-4-yl)-5-(trifluoromethyl)benzaldehyde
CID 18455608
5-acetyl-2-((2R,6S)-2,6-dimethyl-morpholin-4-yl)-3,4-difluoro-benzaldehyde
CID 58847058
5-Acetyl-2-(2,6-dimethylmorpholin-4-yl)-3,4-difluorobenzaldehyde
CID 72443267
2-[(2R,6S)-2,6-Dimethylmorpholin-4-yl]-5-ethynyl-3,4 difluorobenzaldehyde
CID 86646499
2-((2R,6S)-2,6-Dimethylmorpholino)-3,4-difluoro-5-((5-methyl-1,3,4-thiadiazol-2-yl)ethynyl)benzaldehyde
CID 86646500
2-[(2R,6S)-2,6-Dimethylmorpholin-4-yl]-3,4-difluoro-5-(1,3,4-thiadiazol-2-ylethynyl)benzaldehyde
CID 86646501
2-((2S,6R)-2,6-Dimethyl-morpholin-4-yl)-5-ethynyl-3-fluoro-benzaldehyde
CID 86646521
2-[(2R,6S)-2,6-Dimethylmorpholin-4-yl]-3-fluoro-5-(1,3,4-thiadiazol-2-ylethynyl)benzaldehyde
CID 86646526
2-[(2R,6S)-2,6-Dimethylmorpholin-4-yl]-3-fluoro-5-[(5-methyl-1,3,4-thiadiazol-2-yl)ethynyl]benzaldehyde
CID 86646527
4-((2R,6R)-2,6-dimethylmorpholino)-3-fluoro-5-formylbenzonitrile
CID 86713532
2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-5-(trifluoromethyl)benzaldehyde
CID 87263463
2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-5-(trifluoromethyl)benzaldehyde
CID 87263473

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3,4-difluoro-5-[(Z)-pyrrolidin-1-yliminomethyl]benzaldehyde?
The IUPAC name of 2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3,4-difluoro-5-[(Z)-pyrrolidin-1-yliminomethyl]benzaldehyde (CID 87471841) is 2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3,4-difluoro-5-[(Z)-pyrrolidin-1-yliminomethyl]benzaldehyde.
What is the SMILES notation for 2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3,4-difluoro-5-[(Z)-pyrrolidin-1-yliminomethyl]benzaldehyde?
The canonical SMILES for 2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3,4-difluoro-5-[(Z)-pyrrolidin-1-yliminomethyl]benzaldehyde is C[C@@H]1CN(c2c(C=O)cc(/C=N\N3CCCC3)c(F)c2F)C[C@H](C)O1.
What is the InChIKey of 2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3,4-difluoro-5-[(Z)-pyrrolidin-1-yliminomethyl]benzaldehyde?
The InChIKey is OLDSDWHGXLEHDP-HMOSOKQLSA-N. The full InChI is InChI=1S/C18H23F2N3O2/c1-12-9-22(10-13(2)25-12)18-15(11-24)7-14(16(19)17(18)20)8-21-23-5-3-4-6-23/h7-8,11-13H,3-6,9-10H2,1-2H3/b21-8-/t12-,13+.
What are the key properties of 2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3,4-difluoro-5-[(Z)-pyrrolidin-1-yliminomethyl]benzaldehyde?
2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3,4-difluoro-5-[(Z)-pyrrolidin-1-yliminomethyl]benzaldehyde has a molecular weight of 351.40 g/mol, XLogP of 2.82, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3,4-difluoro-5-[(Z)-pyrrolidin-1-yliminomethyl]benzaldehyde is sourced from PubChem (CID 87471841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).