3-(7-bromo-1,3-benzoxazol-2-yl)-4-fluoroaniline

C13H8BrFN2O — CID 81496256

IUPAC3-(7-bromo-1,3-benzoxazol-2-yl)-4-fluoroaniline
SMILESNc1ccc(F)c(-c2nc3cccc(Br)c3o2)c1
InChIInChI=1S/C13H8BrFN2O/c14-9-2-1-3-11-12(9)18-13(17-11)8-6-7(16)4-5-10(8)15/h1-6H,16H2
InChIKeyZZINSYHODZTMAI-UHFFFAOYSA-N
MW307.12 g/mol
LogP3.98
Rot. Bonds1

About 3-(7-bromo-1,3-benzoxazol-2-yl)-4-fluoroaniline

3-(7-bromo-1,3-benzoxazol-2-yl)-4-fluoroaniline (PubChem CID 81496256) has the molecular formula C13H8BrFN2O and a molecular weight of 307.12 g/mol. Its IUPAC name is 3-(7-bromo-1,3-benzoxazol-2-yl)-4-fluoroaniline.

Molecular Properties

Compound Name3-(7-bromo-1,3-benzoxazol-2-yl)-4-fluoroaniline
PubChem CID81496256
Molecular FormulaC13H8BrFN2O
Molecular Weight307.12 g/mol
Exact Mass305.98
IUPAC Name3-(7-bromo-1,3-benzoxazol-2-yl)-4-fluoroaniline
SMILESNc1ccc(F)c(-c2nc3cccc(Br)c3o2)c1
InChIInChI=1S/C13H8BrFN2O/c14-9-2-1-3-11-12(9)18-13(17-11)8-6-7(16)4-5-10(8)15/h1-6H,16H2
InChIKeyZZINSYHODZTMAI-UHFFFAOYSA-N
XLogP3.98
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.12
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(7-bromo-1,3-benzoxazol-2-yl)aniline
CID 79017519
4-(7-bromo-1,3-benzoxazol-2-yl)-3-fluorophenol
CID 135415997
3-(7-bromo-1,3-benzoxazol-2-yl)naphthalen-2-amine
CID 81496235
2-(7-bromo-1,3-benzoxazol-2-yl)-5-(trifluoromethyl)aniline
CID 81494729
7-bromo-2-fluoro-1,3-benzoxazole
CID 131072299
4-fluoro-3-(5-methyl-1,3-benzoxazol-2-yl)aniline
CID 54937320
2-(7-bromo-1,3-benzoxazol-2-yl)-N-methylaniline
CID 81496027
7-bromo-2-(3-methylphenyl)-1,3-benzoxazole
CID 82233864
2-(3-bromo-4-fluorophenyl)-1,3-benzoxazol-6-amine
CID 103695116
3-bromo-4-(7-bromo-5-methyl-1,3-benzoxazol-2-yl)aniline
CID 95910789
3-bromo-4-(5,7-dichloro-1,3-benzoxazol-2-yl)aniline
CID 95910795
2-[4-(7-bromo-1,3-benzoxazol-2-yl)imidazol-1-yl]ethanamine
CID 107496526

Frequently Asked Questions

What is the IUPAC name of 3-(7-bromo-1,3-benzoxazol-2-yl)-4-fluoroaniline?
The IUPAC name of 3-(7-bromo-1,3-benzoxazol-2-yl)-4-fluoroaniline (CID 81496256) is 3-(7-bromo-1,3-benzoxazol-2-yl)-4-fluoroaniline.
What is the SMILES notation for 3-(7-bromo-1,3-benzoxazol-2-yl)-4-fluoroaniline?
The canonical SMILES for 3-(7-bromo-1,3-benzoxazol-2-yl)-4-fluoroaniline is Nc1ccc(F)c(-c2nc3cccc(Br)c3o2)c1.
What is the InChIKey of 3-(7-bromo-1,3-benzoxazol-2-yl)-4-fluoroaniline?
The InChIKey is ZZINSYHODZTMAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrFN2O/c14-9-2-1-3-11-12(9)18-13(17-11)8-6-7(16)4-5-10(8)15/h1-6H,16H2.
What are the key properties of 3-(7-bromo-1,3-benzoxazol-2-yl)-4-fluoroaniline?
3-(7-bromo-1,3-benzoxazol-2-yl)-4-fluoroaniline has a molecular weight of 307.12 g/mol, XLogP of 3.98, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-bromo-1,3-benzoxazol-2-yl)-4-fluoroaniline is sourced from PubChem (CID 81496256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).