5-(5-bromo-1,3,4-thiadiazol-2-yl)-2-fluorobenzonitrile

C9H3BrFN3S — CID 58367249

IUPAC5-(5-bromo-1,3,4-thiadiazol-2-yl)-2-fluorobenzonitrile
SMILESN#Cc1cc(-c2nnc(Br)s2)ccc1F
InChIInChI=1S/C9H3BrFN3S/c10-9-14-13-8(15-9)5-1-2-7(11)6(3-5)4-12/h1-3H
InChIKeyQUPBUWPFQNEAJR-UHFFFAOYSA-N
MW284.11 g/mol
LogP2.98
Rot. Bonds1

About 5-(5-bromo-1,3,4-thiadiazol-2-yl)-2-fluorobenzonitrile

5-(5-bromo-1,3,4-thiadiazol-2-yl)-2-fluorobenzonitrile (PubChem CID 58367249) has the molecular formula C9H3BrFN3S and a molecular weight of 284.11 g/mol. Its IUPAC name is 5-(5-bromo-1,3,4-thiadiazol-2-yl)-2-fluorobenzonitrile.

Molecular Properties

Compound Name5-(5-bromo-1,3,4-thiadiazol-2-yl)-2-fluorobenzonitrile
PubChem CID58367249
Molecular FormulaC9H3BrFN3S
Molecular Weight284.11 g/mol
Exact Mass282.92
IUPAC Name5-(5-bromo-1,3,4-thiadiazol-2-yl)-2-fluorobenzonitrile
SMILESN#Cc1cc(-c2nnc(Br)s2)ccc1F
InChIInChI=1S/C9H3BrFN3S/c10-9-14-13-8(15-9)5-1-2-7(11)6(3-5)4-12/h1-3H
InChIKeyQUPBUWPFQNEAJR-UHFFFAOYSA-N
XLogP2.98
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.11
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(5-bromo-1,3,4-thiadiazol-2-yl)-2-fluorobenzonitrile?
The IUPAC name of 5-(5-bromo-1,3,4-thiadiazol-2-yl)-2-fluorobenzonitrile (CID 58367249) is 5-(5-bromo-1,3,4-thiadiazol-2-yl)-2-fluorobenzonitrile.
What is the SMILES notation for 5-(5-bromo-1,3,4-thiadiazol-2-yl)-2-fluorobenzonitrile?
The canonical SMILES for 5-(5-bromo-1,3,4-thiadiazol-2-yl)-2-fluorobenzonitrile is N#Cc1cc(-c2nnc(Br)s2)ccc1F.
What is the InChIKey of 5-(5-bromo-1,3,4-thiadiazol-2-yl)-2-fluorobenzonitrile?
The InChIKey is QUPBUWPFQNEAJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H3BrFN3S/c10-9-14-13-8(15-9)5-1-2-7(11)6(3-5)4-12/h1-3H.
What are the key properties of 5-(5-bromo-1,3,4-thiadiazol-2-yl)-2-fluorobenzonitrile?
5-(5-bromo-1,3,4-thiadiazol-2-yl)-2-fluorobenzonitrile has a molecular weight of 284.11 g/mol, XLogP of 2.98, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-bromo-1,3,4-thiadiazol-2-yl)-2-fluorobenzonitrile is sourced from PubChem (CID 58367249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).