2-(3-bromo-5-chlorophenyl)-1,3-benzoxazol-4-amine

C13H8BrClN2O — CID 114018373

IUPAC2-(3-bromo-5-chlorophenyl)-1,3-benzoxazol-4-amine
SMILESNc1cccc2oc(-c3cc(Cl)cc(Br)c3)nc12
InChIInChI=1S/C13H8BrClN2O/c14-8-4-7(5-9(15)6-8)13-17-12-10(16)2-1-3-11(12)18-13/h1-6H,16H2
InChIKeyRMFRKGWKNCQNKI-UHFFFAOYSA-N
MW323.58 g/mol
LogP4.49
Rot. Bonds1

About 2-(3-bromo-5-chlorophenyl)-1,3-benzoxazol-4-amine

2-(3-bromo-5-chlorophenyl)-1,3-benzoxazol-4-amine (PubChem CID 114018373) has the molecular formula C13H8BrClN2O and a molecular weight of 323.58 g/mol. Its IUPAC name is 2-(3-bromo-5-chlorophenyl)-1,3-benzoxazol-4-amine.

Molecular Properties

Compound Name2-(3-bromo-5-chlorophenyl)-1,3-benzoxazol-4-amine
PubChem CID114018373
Molecular FormulaC13H8BrClN2O
Molecular Weight323.58 g/mol
Exact Mass321.95
IUPAC Name2-(3-bromo-5-chlorophenyl)-1,3-benzoxazol-4-amine
SMILESNc1cccc2oc(-c3cc(Cl)cc(Br)c3)nc12
InChIInChI=1S/C13H8BrClN2O/c14-8-4-7(5-9(15)6-8)13-17-12-10(16)2-1-3-11(12)18-13/h1-6H,16H2
InChIKeyRMFRKGWKNCQNKI-UHFFFAOYSA-N
XLogP4.49
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.58
LogP ≤ 54.49
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-5-chlorophenyl)-5-chloro-1,3-benzoxazol-6-amine
CID 107939135
2-(3-iodophenyl)-1,3-benzoxazol-4-amine
CID 79022155
2-pyridin-4-yl-1,3-benzoxazol-4-amine
CID 79022529
5-bromo-2-(3-bromo-5-chlorophenyl)-1,3-benzoxazol-7-amine
CID 107939138
2-[5-(3-bromo-5-chlorophenyl)-1,2,4-oxadiazol-3-yl]aniline
CID 103825966
2-[2-(4-chlorophenyl)-1,3-benzoxazol-4-yl]aniline
CID 146670605
4-(4-amino-1,3-benzoxazol-2-yl)benzaldehyde
CID 87406468
2-(4-fluoro-3-methoxyphenyl)-1,3-benzoxazol-4-amine
CID 81284777
2-(3-bromo-5-chlorophenyl)-1,3-benzoxazole-7-carboxylic acid
CID 107944004
2-(3-bromo-5-chlorophenyl)-1-benzofuran
CID 144661039
2-bromo-5-(3-bromo-5-chlorophenyl)-1,3,4-oxadiazole
CID 107944228
2-(5-fluoro-2-pyridinyl)-1,3-benzoxazol-4-amine
CID 104638623

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-5-chlorophenyl)-1,3-benzoxazol-4-amine?
The IUPAC name of 2-(3-bromo-5-chlorophenyl)-1,3-benzoxazol-4-amine (CID 114018373) is 2-(3-bromo-5-chlorophenyl)-1,3-benzoxazol-4-amine.
What is the SMILES notation for 2-(3-bromo-5-chlorophenyl)-1,3-benzoxazol-4-amine?
The canonical SMILES for 2-(3-bromo-5-chlorophenyl)-1,3-benzoxazol-4-amine is Nc1cccc2oc(-c3cc(Cl)cc(Br)c3)nc12.
What is the InChIKey of 2-(3-bromo-5-chlorophenyl)-1,3-benzoxazol-4-amine?
The InChIKey is RMFRKGWKNCQNKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrClN2O/c14-8-4-7(5-9(15)6-8)13-17-12-10(16)2-1-3-11(12)18-13/h1-6H,16H2.
What are the key properties of 2-(3-bromo-5-chlorophenyl)-1,3-benzoxazol-4-amine?
2-(3-bromo-5-chlorophenyl)-1,3-benzoxazol-4-amine has a molecular weight of 323.58 g/mol, XLogP of 4.49, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-5-chlorophenyl)-1,3-benzoxazol-4-amine is sourced from PubChem (CID 114018373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).