2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3,4-difluoro-5-(5-methyl-1,3,4-thiadiazol-2-yl)benzaldehyde

C16H17F2N3O2S — CID 87763706

IUPAC2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3,4-difluoro-5-(5-methyl-1,3,4-thiadiazol-2-yl)benzaldehyde
SMILESCc1nnc(-c2cc(C=O)c(N3C[C@@H](C)O[C@H](C)C3)c(F)c2F)s1
InChIInChI=1S/C16H17F2N3O2S/c1-8-5-21(6-9(2)23-8)15-11(7-22)4-12(13(17)14(15)18)16-20-19-10(3)24-16/h4,7-9H,5-6H2,1-3H3/t8-,9-/m1/s1
InChIKeyRXIVXFUGAOSFGU-RKDXNWHRSA-N
MW353.39 g/mol
LogP3.22
Rot. Bonds3

About 2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3,4-difluoro-5-(5-methyl-1,3,4-thiadiazol-2-yl)benzaldehyde

2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3,4-difluoro-5-(5-methyl-1,3,4-thiadiazol-2-yl)benzaldehyde (PubChem CID 87763706) has the molecular formula C16H17F2N3O2S and a molecular weight of 353.39 g/mol. Its IUPAC name is 2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3,4-difluoro-5-(5-methyl-1,3,4-thiadiazol-2-yl)benzaldehyde.

Molecular Properties

Compound Name2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3,4-difluoro-5-(5-methyl-1,3,4-thiadiazol-2-yl)benzaldehyde
PubChem CID87763706
Molecular FormulaC16H17F2N3O2S
Molecular Weight353.39 g/mol
Exact Mass353.10
IUPAC Name2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3,4-difluoro-5-(5-methyl-1,3,4-thiadiazol-2-yl)benzaldehyde
SMILESCc1nnc(-c2cc(C=O)c(N3C[C@@H](C)O[C@H](C)C3)c(F)c2F)s1
InChIInChI=1S/C16H17F2N3O2S/c1-8-5-21(6-9(2)23-8)15-11(7-22)4-12(13(17)14(15)18)16-20-19-10(3)24-16/h4,7-9H,5-6H2,1-3H3/t8-,9-/m1/s1
InChIKeyRXIVXFUGAOSFGU-RKDXNWHRSA-N
XLogP3.22
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.39
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3,4-difluoro-5-(5-methyl-1,3,4-thiadiazol-2-yl)benzaldehyde?
The IUPAC name of 2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3,4-difluoro-5-(5-methyl-1,3,4-thiadiazol-2-yl)benzaldehyde (CID 87763706) is 2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3,4-difluoro-5-(5-methyl-1,3,4-thiadiazol-2-yl)benzaldehyde.
What is the SMILES notation for 2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3,4-difluoro-5-(5-methyl-1,3,4-thiadiazol-2-yl)benzaldehyde?
The canonical SMILES for 2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3,4-difluoro-5-(5-methyl-1,3,4-thiadiazol-2-yl)benzaldehyde is Cc1nnc(-c2cc(C=O)c(N3C[C@@H](C)O[C@H](C)C3)c(F)c2F)s1.
What is the InChIKey of 2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3,4-difluoro-5-(5-methyl-1,3,4-thiadiazol-2-yl)benzaldehyde?
The InChIKey is RXIVXFUGAOSFGU-RKDXNWHRSA-N. The full InChI is InChI=1S/C16H17F2N3O2S/c1-8-5-21(6-9(2)23-8)15-11(7-22)4-12(13(17)14(15)18)16-20-19-10(3)24-16/h4,7-9H,5-6H2,1-3H3/t8-,9-/m1/s1.
What are the key properties of 2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3,4-difluoro-5-(5-methyl-1,3,4-thiadiazol-2-yl)benzaldehyde?
2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3,4-difluoro-5-(5-methyl-1,3,4-thiadiazol-2-yl)benzaldehyde has a molecular weight of 353.39 g/mol, XLogP of 3.22, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3,4-difluoro-5-(5-methyl-1,3,4-thiadiazol-2-yl)benzaldehyde is sourced from PubChem (CID 87763706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).