2-(3-bromo-4-fluorophenyl)-1,3-benzoxazol-6-amine

C13H8BrFN2O — CID 103695116

IUPAC2-(3-bromo-4-fluorophenyl)-1,3-benzoxazol-6-amine
SMILESNc1ccc2nc(-c3ccc(F)c(Br)c3)oc2c1
InChIInChI=1S/C13H8BrFN2O/c14-9-5-7(1-3-10(9)15)13-17-11-4-2-8(16)6-12(11)18-13/h1-6H,16H2
InChIKeyVELMBUCFKPRCCJ-UHFFFAOYSA-N
MW307.12 g/mol
LogP3.98
Rot. Bonds1

About 2-(3-bromo-4-fluorophenyl)-1,3-benzoxazol-6-amine

2-(3-bromo-4-fluorophenyl)-1,3-benzoxazol-6-amine (PubChem CID 103695116) has the molecular formula C13H8BrFN2O and a molecular weight of 307.12 g/mol. Its IUPAC name is 2-(3-bromo-4-fluorophenyl)-1,3-benzoxazol-6-amine.

Molecular Properties

Compound Name2-(3-bromo-4-fluorophenyl)-1,3-benzoxazol-6-amine
PubChem CID103695116
Molecular FormulaC13H8BrFN2O
Molecular Weight307.12 g/mol
Exact Mass305.98
IUPAC Name2-(3-bromo-4-fluorophenyl)-1,3-benzoxazol-6-amine
SMILESNc1ccc2nc(-c3ccc(F)c(Br)c3)oc2c1
InChIInChI=1S/C13H8BrFN2O/c14-9-5-7(1-3-10(9)15)13-17-11-4-2-8(16)6-12(11)18-13/h1-6H,16H2
InChIKeyVELMBUCFKPRCCJ-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

2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-6-amine
CID 54910238
2-fluoro-4-(6-methyl-1,3-benzoxazol-2-yl)aniline
CID 55158304
2-(3-bromo-4-fluorophenyl)-1,3-benzothiazol-6-amine
CID 107954879
2-(4-chloro-2,5-difluorophenyl)-1,3-benzoxazol-6-amine
CID 82771441
2-[3-bromo-4-(dimethylamino)phenyl]-1,3-benzoxazol-5-amine
CID 91684318
2-(4-bromophenyl)-6-chloro-1,3-benzoxazole
CID 53497105
4-(6-iodo-1,3-benzoxazol-2-yl)aniline
CID 143883357
4-(6-chloro-5-fluoro-1,3-benzoxazol-2-yl)aniline
CID 82233187
2-chloro-4-(6-chloro-1,3-benzoxazol-2-yl)aniline
CID 81433223
3-(6-amino-1,3-benzoxazol-2-yl)benzamide
CID 95911825
3-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-4-chloroaniline
CID 82788705
2-(4-fluoro-2-iodophenyl)-1,3-benzoxazol-6-amine
CID 114029281

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-fluorophenyl)-1,3-benzoxazol-6-amine?
The IUPAC name of 2-(3-bromo-4-fluorophenyl)-1,3-benzoxazol-6-amine (CID 103695116) is 2-(3-bromo-4-fluorophenyl)-1,3-benzoxazol-6-amine.
What is the SMILES notation for 2-(3-bromo-4-fluorophenyl)-1,3-benzoxazol-6-amine?
The canonical SMILES for 2-(3-bromo-4-fluorophenyl)-1,3-benzoxazol-6-amine is Nc1ccc2nc(-c3ccc(F)c(Br)c3)oc2c1.
What is the InChIKey of 2-(3-bromo-4-fluorophenyl)-1,3-benzoxazol-6-amine?
The InChIKey is VELMBUCFKPRCCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrFN2O/c14-9-5-7(1-3-10(9)15)13-17-11-4-2-8(16)6-12(11)18-13/h1-6H,16H2.
What are the key properties of 2-(3-bromo-4-fluorophenyl)-1,3-benzoxazol-6-amine?
2-(3-bromo-4-fluorophenyl)-1,3-benzoxazol-6-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-(3-bromo-4-fluorophenyl)-1,3-benzoxazol-6-amine is sourced from PubChem (CID 103695116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).