2-(3-bromo-4-fluorophenyl)-1-(4-propylthiadiazol-5-yl)ethanol

C13H14BrFN2OS — CID 105082341

IUPAC2-(3-bromo-4-fluorophenyl)-1-(4-propylthiadiazol-5-yl)ethanol
SMILESCCCc1nnsc1C(O)Cc1ccc(F)c(Br)c1
InChIInChI=1S/C13H14BrFN2OS/c1-2-3-11-13(19-17-16-11)12(18)7-8-4-5-10(15)9(14)6-8/h4-6,12,18H,2-3,7H2,1H3
InChIKeyXXFLVRJFQSBRKA-UHFFFAOYSA-N
MW345.24 g/mol
LogP3.67
Rot. Bonds5

About 2-(3-bromo-4-fluorophenyl)-1-(4-propylthiadiazol-5-yl)ethanol

2-(3-bromo-4-fluorophenyl)-1-(4-propylthiadiazol-5-yl)ethanol (PubChem CID 105082341) has the molecular formula C13H14BrFN2OS and a molecular weight of 345.24 g/mol. Its IUPAC name is 2-(3-bromo-4-fluorophenyl)-1-(4-propylthiadiazol-5-yl)ethanol.

Molecular Properties

Compound Name2-(3-bromo-4-fluorophenyl)-1-(4-propylthiadiazol-5-yl)ethanol
PubChem CID105082341
Molecular FormulaC13H14BrFN2OS
Molecular Weight345.24 g/mol
Exact Mass344.00
IUPAC Name2-(3-bromo-4-fluorophenyl)-1-(4-propylthiadiazol-5-yl)ethanol
SMILESCCCc1nnsc1C(O)Cc1ccc(F)c(Br)c1
InChIInChI=1S/C13H14BrFN2OS/c1-2-3-11-13(19-17-16-11)12(18)7-8-4-5-10(15)9(14)6-8/h4-6,12,18H,2-3,7H2,1H3
InChIKeyXXFLVRJFQSBRKA-UHFFFAOYSA-N
XLogP3.67
TPSA46.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.24
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-Fluorophenyl)-2-methyl-1-(4-methylthiadiazol-5-yl)propan-1-ol
CID 174925088
1-(5-Phenylthiadiazol-4-yl)butan-1-ol
CID 13494838
2-(4-Fluorophenyl)-1-(4-methylthiadiazol-5-yl)ethanol
CID 105076984
1-(4-Ethylthiadiazol-5-yl)-2-(4-fluorophenyl)ethanol
CID 105077031
1-(4-Tert-butylthiadiazol-5-yl)-2-(4-fluorophenyl)ethanol
CID 105077051
2-(4-Fluorophenyl)-1-(4-propylthiadiazol-5-yl)ethanol
CID 105077053
(4-Fluorophenyl)-(4-methylthiadiazol-5-yl)methanol
CID 105077228
(4-Fluorophenyl)-(4-propan-2-ylthiadiazol-5-yl)methanol
CID 105077262
(4-Ethylthiadiazol-5-yl)-(4-fluorophenyl)methanol
CID 105077264
(4-Fluorophenyl)-(4-propylthiadiazol-5-yl)methanol
CID 105077282
2-(2-Fluorophenyl)-1-(4-methylthiadiazol-5-yl)ethanol
CID 105077682
2-(2-Fluorophenyl)-1-(4-propan-2-ylthiadiazol-5-yl)ethanol
CID 105077724

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-fluorophenyl)-1-(4-propylthiadiazol-5-yl)ethanol?
The IUPAC name of 2-(3-bromo-4-fluorophenyl)-1-(4-propylthiadiazol-5-yl)ethanol (CID 105082341) is 2-(3-bromo-4-fluorophenyl)-1-(4-propylthiadiazol-5-yl)ethanol.
What is the SMILES notation for 2-(3-bromo-4-fluorophenyl)-1-(4-propylthiadiazol-5-yl)ethanol?
The canonical SMILES for 2-(3-bromo-4-fluorophenyl)-1-(4-propylthiadiazol-5-yl)ethanol is CCCc1nnsc1C(O)Cc1ccc(F)c(Br)c1.
What is the InChIKey of 2-(3-bromo-4-fluorophenyl)-1-(4-propylthiadiazol-5-yl)ethanol?
The InChIKey is XXFLVRJFQSBRKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrFN2OS/c1-2-3-11-13(19-17-16-11)12(18)7-8-4-5-10(15)9(14)6-8/h4-6,12,18H,2-3,7H2,1H3.
What are the key properties of 2-(3-bromo-4-fluorophenyl)-1-(4-propylthiadiazol-5-yl)ethanol?
2-(3-bromo-4-fluorophenyl)-1-(4-propylthiadiazol-5-yl)ethanol has a molecular weight of 345.24 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-4-fluorophenyl)-1-(4-propylthiadiazol-5-yl)ethanol is sourced from PubChem (CID 105082341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).