4-(4-bromo-2-fluorophenoxy)-2,1,3-benzoxadiazol-7-amine

C12H7BrFN3O2 — CID 43518747

IUPAC4-(4-bromo-2-fluorophenoxy)-2,1,3-benzoxadiazol-7-amine
SMILESNc1ccc(Oc2ccc(Br)cc2F)c2nonc12
InChIInChI=1S/C12H7BrFN3O2/c13-6-1-3-9(7(14)5-6)18-10-4-2-8(15)11-12(10)17-19-16-11/h1-5H,15H2
InChIKeyYPHOCAPKJVOMKL-UHFFFAOYSA-N
MW324.11 g/mol
LogP3.50
Rot. Bonds2

About 4-(4-bromo-2-fluorophenoxy)-2,1,3-benzoxadiazol-7-amine

4-(4-bromo-2-fluorophenoxy)-2,1,3-benzoxadiazol-7-amine (PubChem CID 43518747) has the molecular formula C12H7BrFN3O2 and a molecular weight of 324.11 g/mol. Its IUPAC name is 4-(4-bromo-2-fluorophenoxy)-2,1,3-benzoxadiazol-7-amine.

Molecular Properties

Compound Name4-(4-bromo-2-fluorophenoxy)-2,1,3-benzoxadiazol-7-amine
PubChem CID43518747
Molecular FormulaC12H7BrFN3O2
Molecular Weight324.11 g/mol
Exact Mass322.97
IUPAC Name4-(4-bromo-2-fluorophenoxy)-2,1,3-benzoxadiazol-7-amine
SMILESNc1ccc(Oc2ccc(Br)cc2F)c2nonc12
InChIInChI=1S/C12H7BrFN3O2/c13-6-1-3-9(7(14)5-6)18-10-4-2-8(15)11-12(10)17-19-16-11/h1-5H,15H2
InChIKeyYPHOCAPKJVOMKL-UHFFFAOYSA-N
XLogP3.50
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.11
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(3-bromo-5-fluorophenoxy)-2,1,3-benzoxadiazol-7-amine
CID 81321925
4-(2-bromo-4-chlorophenoxy)-2,1,3-benzoxadiazol-7-amine
CID 43518701
4-(4-chloro-3-fluorophenoxy)-2,1,3-benzoxadiazol-7-amine
CID 82717264
4-N-(5-bromo-2-fluorophenyl)-2,1,3-benzoxadiazole-4,7-diamine
CID 43555542
4-[(4-bromophenyl)methoxy]-2,1,3-benzoxadiazol-7-amine
CID 82828278
4-(4-bromo-2-fluorophenoxy)-2-methylaniline
CID 43436412
4-(3,5-dimethoxyphenoxy)-2,1,3-benzoxadiazol-7-amine
CID 43589811
5-(4-bromo-2-fluorophenoxy)-3-methylisoquinolin-8-amine
CID 102713808
4-amino-3-(4-bromo-2-fluorophenoxy)benzamide
CID 63356585
2-(4-bromo-2-fluorophenoxy)-5-nitroaniline
CID 62508307
3-amino-4-(4-bromo-2-fluorophenoxy)benzonitrile
CID 43518305
4-(5-bromo-2-fluorophenoxy)-3-fluoroaniline
CID 114671642

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-2-fluorophenoxy)-2,1,3-benzoxadiazol-7-amine?
The IUPAC name of 4-(4-bromo-2-fluorophenoxy)-2,1,3-benzoxadiazol-7-amine (CID 43518747) is 4-(4-bromo-2-fluorophenoxy)-2,1,3-benzoxadiazol-7-amine.
What is the SMILES notation for 4-(4-bromo-2-fluorophenoxy)-2,1,3-benzoxadiazol-7-amine?
The canonical SMILES for 4-(4-bromo-2-fluorophenoxy)-2,1,3-benzoxadiazol-7-amine is Nc1ccc(Oc2ccc(Br)cc2F)c2nonc12.
What is the InChIKey of 4-(4-bromo-2-fluorophenoxy)-2,1,3-benzoxadiazol-7-amine?
The InChIKey is YPHOCAPKJVOMKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7BrFN3O2/c13-6-1-3-9(7(14)5-6)18-10-4-2-8(15)11-12(10)17-19-16-11/h1-5H,15H2.
What are the key properties of 4-(4-bromo-2-fluorophenoxy)-2,1,3-benzoxadiazol-7-amine?
4-(4-bromo-2-fluorophenoxy)-2,1,3-benzoxadiazol-7-amine has a molecular weight of 324.11 g/mol, XLogP of 3.50, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-2-fluorophenoxy)-2,1,3-benzoxadiazol-7-amine is sourced from PubChem (CID 43518747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).