2-[(5-bromo-1,3,4-thiadiazol-2-yl)oxy]-6-fluorobenzonitrile

C9H3BrFN3OS — CID 64623860

IUPAC2-[(5-bromo-1,3,4-thiadiazol-2-yl)oxy]-6-fluorobenzonitrile
SMILESN#Cc1c(F)cccc1Oc1nnc(Br)s1
InChIInChI=1S/C9H3BrFN3OS/c10-8-13-14-9(16-8)15-7-3-1-2-6(11)5(7)4-12/h1-3H
InChIKeyJCPWWFJATROLNT-UHFFFAOYSA-N
MW300.11 g/mol
LogP3.10
Rot. Bonds2

About 2-[(5-bromo-1,3,4-thiadiazol-2-yl)oxy]-6-fluorobenzonitrile

2-[(5-bromo-1,3,4-thiadiazol-2-yl)oxy]-6-fluorobenzonitrile (PubChem CID 64623860) has the molecular formula C9H3BrFN3OS and a molecular weight of 300.11 g/mol. Its IUPAC name is 2-[(5-bromo-1,3,4-thiadiazol-2-yl)oxy]-6-fluorobenzonitrile.

Molecular Properties

Compound Name2-[(5-bromo-1,3,4-thiadiazol-2-yl)oxy]-6-fluorobenzonitrile
PubChem CID64623860
Molecular FormulaC9H3BrFN3OS
Molecular Weight300.11 g/mol
Exact Mass298.92
IUPAC Name2-[(5-bromo-1,3,4-thiadiazol-2-yl)oxy]-6-fluorobenzonitrile
SMILESN#Cc1c(F)cccc1Oc1nnc(Br)s1
InChIInChI=1S/C9H3BrFN3OS/c10-8-13-14-9(16-8)15-7-3-1-2-6(11)5(7)4-12/h1-3H
InChIKeyJCPWWFJATROLNT-UHFFFAOYSA-N
XLogP3.10
TPSA58.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.11
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-1,3,4-thiadiazol-2-yl)oxy]-6-fluorobenzonitrile?
The IUPAC name of 2-[(5-bromo-1,3,4-thiadiazol-2-yl)oxy]-6-fluorobenzonitrile (CID 64623860) is 2-[(5-bromo-1,3,4-thiadiazol-2-yl)oxy]-6-fluorobenzonitrile.
What is the SMILES notation for 2-[(5-bromo-1,3,4-thiadiazol-2-yl)oxy]-6-fluorobenzonitrile?
The canonical SMILES for 2-[(5-bromo-1,3,4-thiadiazol-2-yl)oxy]-6-fluorobenzonitrile is N#Cc1c(F)cccc1Oc1nnc(Br)s1.
What is the InChIKey of 2-[(5-bromo-1,3,4-thiadiazol-2-yl)oxy]-6-fluorobenzonitrile?
The InChIKey is JCPWWFJATROLNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H3BrFN3OS/c10-8-13-14-9(16-8)15-7-3-1-2-6(11)5(7)4-12/h1-3H.
What are the key properties of 2-[(5-bromo-1,3,4-thiadiazol-2-yl)oxy]-6-fluorobenzonitrile?
2-[(5-bromo-1,3,4-thiadiazol-2-yl)oxy]-6-fluorobenzonitrile has a molecular weight of 300.11 g/mol, XLogP of 3.10, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-1,3,4-thiadiazol-2-yl)oxy]-6-fluorobenzonitrile is sourced from PubChem (CID 64623860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).