2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3,4-difluoro-5-(2-thiophen-2-ylethynyl)benzaldehyde

C19H17F2NO2S — CID 86646504

IUPAC2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3,4-difluoro-5-(2-thiophen-2-ylethynyl)benzaldehyde
SMILESC[C@@H]1CN(c2c(C=O)cc(C#Cc3cccs3)c(F)c2F)C[C@H](C)O1
InChIInChI=1S/C19H17F2NO2S/c1-12-9-22(10-13(2)24-12)19-15(11-23)8-14(17(20)18(19)21)5-6-16-4-3-7-25-16/h3-4,7-8,11-13H,9-10H2,1-2H3/t12-,13+
InChIKeyJXXGFFIBWZPFGP-BETUJISGSA-N
MW361.41 g/mol
LogP3.85
Rot. Bonds2

About 2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3,4-difluoro-5-(2-thiophen-2-ylethynyl)benzaldehyde

2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3,4-difluoro-5-(2-thiophen-2-ylethynyl)benzaldehyde (PubChem CID 86646504) has the molecular formula C19H17F2NO2S and a molecular weight of 361.41 g/mol. Its IUPAC name is 2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3,4-difluoro-5-(2-thiophen-2-ylethynyl)benzaldehyde.

Molecular Properties

Compound Name2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3,4-difluoro-5-(2-thiophen-2-ylethynyl)benzaldehyde
PubChem CID86646504
Molecular FormulaC19H17F2NO2S
Molecular Weight361.41 g/mol
Exact Mass361.09
IUPAC Name2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3,4-difluoro-5-(2-thiophen-2-ylethynyl)benzaldehyde
SMILESC[C@@H]1CN(c2c(C=O)cc(C#Cc3cccs3)c(F)c2F)C[C@H](C)O1
InChIInChI=1S/C19H17F2NO2S/c1-12-9-22(10-13(2)24-12)19-15(11-23)8-14(17(20)18(19)21)5-6-16-4-3-7-25-16/h3-4,7-8,11-13H,9-10H2,1-2H3/t12-,13+
InChIKeyJXXGFFIBWZPFGP-BETUJISGSA-N
XLogP3.85
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.41
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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]-3,4-difluoro-5-(2-thiophen-2-ylethynyl)benzaldehyde?
The IUPAC name of 2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3,4-difluoro-5-(2-thiophen-2-ylethynyl)benzaldehyde (CID 86646504) is 2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3,4-difluoro-5-(2-thiophen-2-ylethynyl)benzaldehyde.
What is the SMILES notation for 2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3,4-difluoro-5-(2-thiophen-2-ylethynyl)benzaldehyde?
The canonical SMILES for 2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3,4-difluoro-5-(2-thiophen-2-ylethynyl)benzaldehyde is C[C@@H]1CN(c2c(C=O)cc(C#Cc3cccs3)c(F)c2F)C[C@H](C)O1.
What is the InChIKey of 2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3,4-difluoro-5-(2-thiophen-2-ylethynyl)benzaldehyde?
The InChIKey is JXXGFFIBWZPFGP-BETUJISGSA-N. The full InChI is InChI=1S/C19H17F2NO2S/c1-12-9-22(10-13(2)24-12)19-15(11-23)8-14(17(20)18(19)21)5-6-16-4-3-7-25-16/h3-4,7-8,11-13H,9-10H2,1-2H3/t12-,13+.
What are the key properties of 2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3,4-difluoro-5-(2-thiophen-2-ylethynyl)benzaldehyde?
2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3,4-difluoro-5-(2-thiophen-2-ylethynyl)benzaldehyde has a molecular weight of 361.41 g/mol, XLogP of 3.85, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3,4-difluoro-5-(2-thiophen-2-ylethynyl)benzaldehyde is sourced from PubChem (CID 86646504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).