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

C16H14F5N3O2S — CID 87763690

IUPAC2-(2,6-dimethylmorpholin-4-yl)-3,4-difluoro-5-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzaldehyde
SMILESCC1CN(c2c(C=O)cc(-c3nnc(C(F)(F)F)s3)c(F)c2F)CC(C)O1
InChIInChI=1S/C16H14F5N3O2S/c1-7-4-24(5-8(2)26-7)13-9(6-25)3-10(11(17)12(13)18)14-22-23-15(27-14)16(19,20)21/h3,6-8H,4-5H2,1-2H3
InChIKeyVTUCWUIYKPUGGT-UHFFFAOYSA-N
MW407.36 g/mol
LogP3.93
Rot. Bonds3

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

2-(2,6-dimethylmorpholin-4-yl)-3,4-difluoro-5-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzaldehyde (PubChem CID 87763690) has the molecular formula C16H14F5N3O2S and a molecular weight of 407.36 g/mol. Its IUPAC name is 2-(2,6-dimethylmorpholin-4-yl)-3,4-difluoro-5-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzaldehyde.

Molecular Properties

Compound Name2-(2,6-dimethylmorpholin-4-yl)-3,4-difluoro-5-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzaldehyde
PubChem CID87763690
Molecular FormulaC16H14F5N3O2S
Molecular Weight407.36 g/mol
Exact Mass407.07
IUPAC Name2-(2,6-dimethylmorpholin-4-yl)-3,4-difluoro-5-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzaldehyde
SMILESCC1CN(c2c(C=O)cc(-c3nnc(C(F)(F)F)s3)c(F)c2F)CC(C)O1
InChIInChI=1S/C16H14F5N3O2S/c1-7-4-24(5-8(2)26-7)13-9(6-25)3-10(11(17)12(13)18)14-22-23-15(27-14)16(19,20)21/h3,6-8H,4-5H2,1-2H3
InChIKeyVTUCWUIYKPUGGT-UHFFFAOYSA-N
XLogP3.93
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.36
LogP ≤ 53.93
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-(2,6-dimethylmorpholin-4-yl)-3,4-difluoro-5-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzaldehyde?
The IUPAC name of 2-(2,6-dimethylmorpholin-4-yl)-3,4-difluoro-5-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzaldehyde (CID 87763690) is 2-(2,6-dimethylmorpholin-4-yl)-3,4-difluoro-5-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzaldehyde.
What is the SMILES notation for 2-(2,6-dimethylmorpholin-4-yl)-3,4-difluoro-5-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzaldehyde?
The canonical SMILES for 2-(2,6-dimethylmorpholin-4-yl)-3,4-difluoro-5-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzaldehyde is CC1CN(c2c(C=O)cc(-c3nnc(C(F)(F)F)s3)c(F)c2F)CC(C)O1.
What is the InChIKey of 2-(2,6-dimethylmorpholin-4-yl)-3,4-difluoro-5-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzaldehyde?
The InChIKey is VTUCWUIYKPUGGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F5N3O2S/c1-7-4-24(5-8(2)26-7)13-9(6-25)3-10(11(17)12(13)18)14-22-23-15(27-14)16(19,20)21/h3,6-8H,4-5H2,1-2H3.
What are the key properties of 2-(2,6-dimethylmorpholin-4-yl)-3,4-difluoro-5-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzaldehyde?
2-(2,6-dimethylmorpholin-4-yl)-3,4-difluoro-5-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzaldehyde has a molecular weight of 407.36 g/mol, XLogP of 3.93, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dimethylmorpholin-4-yl)-3,4-difluoro-5-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzaldehyde is sourced from PubChem (CID 87763690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).