2-bromo-5-(3-fluoro-4-nitrophenoxy)-1,3,4-thiadiazole

C8H3BrFN3O3S — CID 64622817

IUPAC2-bromo-5-(3-fluoro-4-nitrophenoxy)-1,3,4-thiadiazole
SMILESO=[N+]([O-])c1ccc(Oc2nnc(Br)s2)cc1F
InChIInChI=1S/C8H3BrFN3O3S/c9-7-11-12-8(17-7)16-4-1-2-6(13(14)15)5(10)3-4/h1-3H
InChIKeyPXDOXVWZSLIOAH-UHFFFAOYSA-N
MW320.10 g/mol
LogP3.14
Rot. Bonds3

About 2-bromo-5-(3-fluoro-4-nitrophenoxy)-1,3,4-thiadiazole

2-bromo-5-(3-fluoro-4-nitrophenoxy)-1,3,4-thiadiazole (PubChem CID 64622817) has the molecular formula C8H3BrFN3O3S and a molecular weight of 320.10 g/mol. Its IUPAC name is 2-bromo-5-(3-fluoro-4-nitrophenoxy)-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-bromo-5-(3-fluoro-4-nitrophenoxy)-1,3,4-thiadiazole
PubChem CID64622817
Molecular FormulaC8H3BrFN3O3S
Molecular Weight320.10 g/mol
Exact Mass318.91
IUPAC Name2-bromo-5-(3-fluoro-4-nitrophenoxy)-1,3,4-thiadiazole
SMILESO=[N+]([O-])c1ccc(Oc2nnc(Br)s2)cc1F
InChIInChI=1S/C8H3BrFN3O3S/c9-7-11-12-8(17-7)16-4-1-2-6(13(14)15)5(10)3-4/h1-3H
InChIKeyPXDOXVWZSLIOAH-UHFFFAOYSA-N
XLogP3.14
TPSA78.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.10
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-bromo-5-(3-fluoro-4-nitrophenoxy)-1,3,4-thiadiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-bromo-5-(3-nitrophenoxy)-1,3,4-thiadiazole
CID 64624692
2-bromo-5-(2,4-dimethyl-6-nitrophenoxy)-1,3,4-thiadiazole
CID 64623238
2-bromo-5-(2-bromo-5-nitrophenoxy)-1,3,4-thiadiazole
CID 103009895
tert-butyl-(3-fluoro-4-nitrophenoxy)-dimethylsilane
CID 90435244
5-(3-fluoro-4-nitrophenoxy)pyridine-3-carbaldehyde
CID 113469459
3-bromo-5-(3-fluoro-4-nitrophenoxy)benzoic acid
CID 102823670
(1S)-1-[4-(3-fluoro-4-nitrophenoxy)phenyl]ethanamine
CID 63370009
5-(4-bromo-3-fluorophenoxy)-2-nitrobenzoic acid
CID 65203349
4-(bromomethyl)-2-fluoro-1-(3-fluoro-4-nitrophenoxy)benzene
CID 107088215
3-(3-fluoro-4-nitrophenoxy)benzoic acid
CID 63941299
3-chloro-4-(3-fluoro-4-nitrophenoxy)benzonitrile
CID 63088716
1-chloro-3-(3-fluoro-4-nitrophenoxy)-2-nitrobenzene
CID 104835402

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-(3-fluoro-4-nitrophenoxy)-1,3,4-thiadiazole?
The IUPAC name of 2-bromo-5-(3-fluoro-4-nitrophenoxy)-1,3,4-thiadiazole (CID 64622817) is 2-bromo-5-(3-fluoro-4-nitrophenoxy)-1,3,4-thiadiazole.
What is the SMILES notation for 2-bromo-5-(3-fluoro-4-nitrophenoxy)-1,3,4-thiadiazole?
The canonical SMILES for 2-bromo-5-(3-fluoro-4-nitrophenoxy)-1,3,4-thiadiazole is O=[N+]([O-])c1ccc(Oc2nnc(Br)s2)cc1F.
What is the InChIKey of 2-bromo-5-(3-fluoro-4-nitrophenoxy)-1,3,4-thiadiazole?
The InChIKey is PXDOXVWZSLIOAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3BrFN3O3S/c9-7-11-12-8(17-7)16-4-1-2-6(13(14)15)5(10)3-4/h1-3H.
What are the key properties of 2-bromo-5-(3-fluoro-4-nitrophenoxy)-1,3,4-thiadiazole?
2-bromo-5-(3-fluoro-4-nitrophenoxy)-1,3,4-thiadiazole has a molecular weight of 320.10 g/mol, XLogP of 3.14, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-(3-fluoro-4-nitrophenoxy)-1,3,4-thiadiazole is sourced from PubChem (CID 64622817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).