1-(4-bromo-2-fluoroanilino)-3-(1,2,5-thiadiazol-3-yloxy)propan-2-ol

C11H11BrFN3O2S — CID 60898655

IUPAC1-(4-bromo-2-fluoroanilino)-3-(1,2,5-thiadiazol-3-yloxy)propan-2-ol
SMILESOC(CNc1ccc(Br)cc1F)COc1cnsn1
InChIInChI=1S/C11H11BrFN3O2S/c12-7-1-2-10(9(13)3-7)14-4-8(17)6-18-11-5-15-19-16-11/h1-3,5,8,14,17H,4,6H2
InChIKeyQXKLFJFAKXYLPL-UHFFFAOYSA-N
MW348.20 g/mol
LogP2.29
Rot. Bonds6

About 1-(4-bromo-2-fluoroanilino)-3-(1,2,5-thiadiazol-3-yloxy)propan-2-ol

1-(4-bromo-2-fluoroanilino)-3-(1,2,5-thiadiazol-3-yloxy)propan-2-ol (PubChem CID 60898655) has the molecular formula C11H11BrFN3O2S and a molecular weight of 348.20 g/mol. Its IUPAC name is 1-(4-bromo-2-fluoroanilino)-3-(1,2,5-thiadiazol-3-yloxy)propan-2-ol.

Molecular Properties

Compound Name1-(4-bromo-2-fluoroanilino)-3-(1,2,5-thiadiazol-3-yloxy)propan-2-ol
PubChem CID60898655
Molecular FormulaC11H11BrFN3O2S
Molecular Weight348.20 g/mol
Exact Mass346.97
IUPAC Name1-(4-bromo-2-fluoroanilino)-3-(1,2,5-thiadiazol-3-yloxy)propan-2-ol
SMILESOC(CNc1ccc(Br)cc1F)COc1cnsn1
InChIInChI=1S/C11H11BrFN3O2S/c12-7-1-2-10(9(13)3-7)14-4-8(17)6-18-11-5-15-19-16-11/h1-3,5,8,14,17H,4,6H2
InChIKeyQXKLFJFAKXYLPL-UHFFFAOYSA-N
XLogP2.29
TPSA67.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.20
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-(5-Bromo-2-fluoroanilino)-3-(1,2,5-thiadiazol-3-yloxy)propan-2-ol
CID 54938250
1-(1,2,5-Thiadiazol-3-yloxy)-3-[4-(trifluoromethyl)anilino]propan-2-ol
CID 60896376
1-(3-Fluoroanilino)-3-(1,2,5-thiadiazol-3-yloxy)propan-2-ol
CID 60896447
1-(3,4-Difluoroanilino)-3-(1,2,5-thiadiazol-3-yloxy)propan-2-ol
CID 60896604
1-(2-Fluoroanilino)-3-(1,2,5-thiadiazol-3-yloxy)propan-2-ol
CID 60896841
1-(1,2,5-Thiadiazol-3-yloxy)-3-[2-(trifluoromethyl)anilino]propan-2-ol
CID 60896899
1-(4-Fluoroanilino)-3-(1,2,5-thiadiazol-3-yloxy)propan-2-ol
CID 60897231
1-(1,2,5-Thiadiazol-3-yloxy)-3-(2,3,4-trifluoroanilino)propan-2-ol
CID 60897689
1-(2,5-Difluoroanilino)-3-(1,2,5-thiadiazol-3-yloxy)propan-2-ol
CID 60898268
1-(1,2,5-Thiadiazol-3-yloxy)-3-[3-(trifluoromethyl)anilino]propan-2-ol
CID 60898424
1-(2-Chloro-4-fluoroanilino)-3-(1,2,5-thiadiazol-3-yloxy)propan-2-ol
CID 60899300
1-(3-Fluoro-4-methylanilino)-3-(1,2,5-thiadiazol-3-yloxy)propan-2-ol
CID 60899348

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-fluoroanilino)-3-(1,2,5-thiadiazol-3-yloxy)propan-2-ol?
The IUPAC name of 1-(4-bromo-2-fluoroanilino)-3-(1,2,5-thiadiazol-3-yloxy)propan-2-ol (CID 60898655) is 1-(4-bromo-2-fluoroanilino)-3-(1,2,5-thiadiazol-3-yloxy)propan-2-ol.
What is the SMILES notation for 1-(4-bromo-2-fluoroanilino)-3-(1,2,5-thiadiazol-3-yloxy)propan-2-ol?
The canonical SMILES for 1-(4-bromo-2-fluoroanilino)-3-(1,2,5-thiadiazol-3-yloxy)propan-2-ol is OC(CNc1ccc(Br)cc1F)COc1cnsn1.
What is the InChIKey of 1-(4-bromo-2-fluoroanilino)-3-(1,2,5-thiadiazol-3-yloxy)propan-2-ol?
The InChIKey is QXKLFJFAKXYLPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrFN3O2S/c12-7-1-2-10(9(13)3-7)14-4-8(17)6-18-11-5-15-19-16-11/h1-3,5,8,14,17H,4,6H2.
What are the key properties of 1-(4-bromo-2-fluoroanilino)-3-(1,2,5-thiadiazol-3-yloxy)propan-2-ol?
1-(4-bromo-2-fluoroanilino)-3-(1,2,5-thiadiazol-3-yloxy)propan-2-ol has a molecular weight of 348.20 g/mol, XLogP of 2.29, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-fluoroanilino)-3-(1,2,5-thiadiazol-3-yloxy)propan-2-ol is sourced from PubChem (CID 60898655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).