2-(4-bromophenyl)-5-fluoro-1,3-benzoxazol-7-amine

C13H8BrFN2O — CID 82234229

IUPAC2-(4-bromophenyl)-5-fluoro-1,3-benzoxazol-7-amine
SMILESNc1cc(F)cc2nc(-c3ccc(Br)cc3)oc12
InChIInChI=1S/C13H8BrFN2O/c14-8-3-1-7(2-4-8)13-17-11-6-9(15)5-10(16)12(11)18-13/h1-6H,16H2
InChIKeyGHXGEJZSWVAINQ-UHFFFAOYSA-N
MW307.12 g/mol
LogP3.98
Rot. Bonds1

About 2-(4-bromophenyl)-5-fluoro-1,3-benzoxazol-7-amine

2-(4-bromophenyl)-5-fluoro-1,3-benzoxazol-7-amine (PubChem CID 82234229) has the molecular formula C13H8BrFN2O and a molecular weight of 307.12 g/mol. Its IUPAC name is 2-(4-bromophenyl)-5-fluoro-1,3-benzoxazol-7-amine.

Molecular Properties

Compound Name2-(4-bromophenyl)-5-fluoro-1,3-benzoxazol-7-amine
PubChem CID82234229
Molecular FormulaC13H8BrFN2O
Molecular Weight307.12 g/mol
Exact Mass305.98
IUPAC Name2-(4-bromophenyl)-5-fluoro-1,3-benzoxazol-7-amine
SMILESNc1cc(F)cc2nc(-c3ccc(Br)cc3)oc12
InChIInChI=1S/C13H8BrFN2O/c14-8-3-1-7(2-4-8)13-17-11-6-9(15)5-10(16)12(11)18-13/h1-6H,16H2
InChIKeyGHXGEJZSWVAINQ-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

5-bromo-2-(3-fluoro-5-methylphenyl)-1,3-benzoxazol-7-amine
CID 104728991
7-bromo-5-fluoro-2-(4-methylphenyl)-1,3-benzoxazole
CID 82095604
5-bromo-2-(4-tert-butylphenyl)-1,3-benzoxazol-7-amine
CID 104728796
5-bromo-2-(2,4,6-trifluorophenyl)-1,3-benzoxazol-7-amine
CID 104728988
5,7-difluoro-2-(4-methylphenyl)-1,3-benzoxazole
CID 82232090
5,7-difluoro-2-(4-methoxyphenyl)-1,3-benzoxazole
CID 82233017
5-bromo-2-(4-fluoro-2-methylphenyl)-1,3-benzoxazol-7-amine
CID 104728936
5-bromo-2-(3-methylphenyl)-1,3-benzoxazol-7-amine
CID 82095595
7-chloro-2-(4-fluorophenyl)-1,3-benzoxazol-5-amine
CID 82233186
5-bromo-2-(3-bromo-5-chlorophenyl)-1,3-benzoxazol-7-amine
CID 107939138
7-bromo-2-(4-bromophenyl)-5,6-dimethyl-1,3-benzoxazole
CID 28690923
2-(4-methoxyphenyl)-5-methyl-1,3-benzoxazol-7-amine
CID 56687162

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-5-fluoro-1,3-benzoxazol-7-amine?
The IUPAC name of 2-(4-bromophenyl)-5-fluoro-1,3-benzoxazol-7-amine (CID 82234229) is 2-(4-bromophenyl)-5-fluoro-1,3-benzoxazol-7-amine.
What is the SMILES notation for 2-(4-bromophenyl)-5-fluoro-1,3-benzoxazol-7-amine?
The canonical SMILES for 2-(4-bromophenyl)-5-fluoro-1,3-benzoxazol-7-amine is Nc1cc(F)cc2nc(-c3ccc(Br)cc3)oc12.
What is the InChIKey of 2-(4-bromophenyl)-5-fluoro-1,3-benzoxazol-7-amine?
The InChIKey is GHXGEJZSWVAINQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrFN2O/c14-8-3-1-7(2-4-8)13-17-11-6-9(15)5-10(16)12(11)18-13/h1-6H,16H2.
What are the key properties of 2-(4-bromophenyl)-5-fluoro-1,3-benzoxazol-7-amine?
2-(4-bromophenyl)-5-fluoro-1,3-benzoxazol-7-amine 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 2-(4-bromophenyl)-5-fluoro-1,3-benzoxazol-7-amine is sourced from PubChem (CID 82234229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).