5-(5-bromo-2,3-difluorophenoxy)-3-cyclopropyl-1,2,4-thiadiazole

C11H7BrF2N2OS — CID 107099574

IUPAC5-(5-bromo-2,3-difluorophenoxy)-3-cyclopropyl-1,2,4-thiadiazole
SMILESFc1cc(Br)cc(Oc2nc(C3CC3)ns2)c1F
InChIInChI=1S/C11H7BrF2N2OS/c12-6-3-7(13)9(14)8(4-6)17-11-15-10(16-18-11)5-1-2-5/h3-5H,1-2H2
InChIKeyLRTPQMBNFNSHFT-UHFFFAOYSA-N
MW333.16 g/mol
LogP4.25
Rot. Bonds3

About 5-(5-bromo-2,3-difluorophenoxy)-3-cyclopropyl-1,2,4-thiadiazole

5-(5-bromo-2,3-difluorophenoxy)-3-cyclopropyl-1,2,4-thiadiazole (PubChem CID 107099574) has the molecular formula C11H7BrF2N2OS and a molecular weight of 333.16 g/mol. Its IUPAC name is 5-(5-bromo-2,3-difluorophenoxy)-3-cyclopropyl-1,2,4-thiadiazole.

Molecular Properties

Compound Name5-(5-bromo-2,3-difluorophenoxy)-3-cyclopropyl-1,2,4-thiadiazole
PubChem CID107099574
Molecular FormulaC11H7BrF2N2OS
Molecular Weight333.16 g/mol
Exact Mass331.94
IUPAC Name5-(5-bromo-2,3-difluorophenoxy)-3-cyclopropyl-1,2,4-thiadiazole
SMILESFc1cc(Br)cc(Oc2nc(C3CC3)ns2)c1F
InChIInChI=1S/C11H7BrF2N2OS/c12-6-3-7(13)9(14)8(4-6)17-11-15-10(16-18-11)5-1-2-5/h3-5H,1-2H2
InChIKeyLRTPQMBNFNSHFT-UHFFFAOYSA-N
XLogP4.25
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.16
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(5-bromo-2,3-difluorophenoxy)-3-cyclopropyl-1,2,4-thiadiazole?
The IUPAC name of 5-(5-bromo-2,3-difluorophenoxy)-3-cyclopropyl-1,2,4-thiadiazole (CID 107099574) is 5-(5-bromo-2,3-difluorophenoxy)-3-cyclopropyl-1,2,4-thiadiazole.
What is the SMILES notation for 5-(5-bromo-2,3-difluorophenoxy)-3-cyclopropyl-1,2,4-thiadiazole?
The canonical SMILES for 5-(5-bromo-2,3-difluorophenoxy)-3-cyclopropyl-1,2,4-thiadiazole is Fc1cc(Br)cc(Oc2nc(C3CC3)ns2)c1F.
What is the InChIKey of 5-(5-bromo-2,3-difluorophenoxy)-3-cyclopropyl-1,2,4-thiadiazole?
The InChIKey is LRTPQMBNFNSHFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7BrF2N2OS/c12-6-3-7(13)9(14)8(4-6)17-11-15-10(16-18-11)5-1-2-5/h3-5H,1-2H2.
What are the key properties of 5-(5-bromo-2,3-difluorophenoxy)-3-cyclopropyl-1,2,4-thiadiazole?
5-(5-bromo-2,3-difluorophenoxy)-3-cyclopropyl-1,2,4-thiadiazole has a molecular weight of 333.16 g/mol, XLogP of 4.25, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-bromo-2,3-difluorophenoxy)-3-cyclopropyl-1,2,4-thiadiazole is sourced from PubChem (CID 107099574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).