5-bromo-2-(2,4,6-trifluorophenyl)-1,3-benzoxazol-7-amine

C13H6BrF3N2O — CID 104728988

IUPAC5-bromo-2-(2,4,6-trifluorophenyl)-1,3-benzoxazol-7-amine
SMILESNc1cc(Br)cc2nc(-c3c(F)cc(F)cc3F)oc12
InChIInChI=1S/C13H6BrF3N2O/c14-5-1-9(18)12-10(2-5)19-13(20-12)11-7(16)3-6(15)4-8(11)17/h1-4H,18H2
InChIKeyHNGDLOXRKAHGOV-UHFFFAOYSA-N
MW343.10 g/mol
LogP4.26
Rot. Bonds1

About 5-bromo-2-(2,4,6-trifluorophenyl)-1,3-benzoxazol-7-amine

5-bromo-2-(2,4,6-trifluorophenyl)-1,3-benzoxazol-7-amine (PubChem CID 104728988) has the molecular formula C13H6BrF3N2O and a molecular weight of 343.10 g/mol. Its IUPAC name is 5-bromo-2-(2,4,6-trifluorophenyl)-1,3-benzoxazol-7-amine.

Molecular Properties

Compound Name5-bromo-2-(2,4,6-trifluorophenyl)-1,3-benzoxazol-7-amine
PubChem CID104728988
Molecular FormulaC13H6BrF3N2O
Molecular Weight343.10 g/mol
Exact Mass341.96
IUPAC Name5-bromo-2-(2,4,6-trifluorophenyl)-1,3-benzoxazol-7-amine
SMILESNc1cc(Br)cc2nc(-c3c(F)cc(F)cc3F)oc12
InChIInChI=1S/C13H6BrF3N2O/c14-5-1-9(18)12-10(2-5)19-13(20-12)11-7(16)3-6(15)4-8(11)17/h1-4H,18H2
InChIKeyHNGDLOXRKAHGOV-UHFFFAOYSA-N
XLogP4.26
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.10
LogP ≤ 54.26
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
5-bromo-2-(2,4,5-trimethylfuran-3-yl)-1,3-benzoxazol-7-amine
CID 104728797
2-(4-bromophenyl)-5-fluoro-1,3-benzoxazol-7-amine
CID 82234229
5-bromo-2-(4-fluoro-2-methylphenyl)-1,3-benzoxazol-7-amine
CID 104728936
5-bromo-2-(3-bromo-5-chlorophenyl)-1,3-benzoxazol-7-amine
CID 107939138
5-bromo-2-(5-bromo-2-methylphenyl)-1,3-benzoxazol-7-amine
CID 104728890
5-bromo-2-(4-tert-butylphenyl)-1,3-benzoxazol-7-amine
CID 104728796
5-bromo-2-(3-methylphenyl)-1,3-benzoxazol-7-amine
CID 82095595
5-bromo-2-(5-ethylfuran-2-yl)-1,3-benzoxazol-7-amine
CID 104728960
5-bromo-2-(2-bromo-3-methylphenyl)-1,3-benzoxazol-7-amine
CID 107982320
5-bromo-2-(3-methylimidazol-4-yl)-1,3-benzoxazol-7-amine
CID 103511061
5-bromo-2-(5-chloro-2-methoxyphenyl)-1,3-benzoxazol-7-amine
CID 104728788

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(2,4,6-trifluorophenyl)-1,3-benzoxazol-7-amine?
The IUPAC name of 5-bromo-2-(2,4,6-trifluorophenyl)-1,3-benzoxazol-7-amine (CID 104728988) is 5-bromo-2-(2,4,6-trifluorophenyl)-1,3-benzoxazol-7-amine.
What is the SMILES notation for 5-bromo-2-(2,4,6-trifluorophenyl)-1,3-benzoxazol-7-amine?
The canonical SMILES for 5-bromo-2-(2,4,6-trifluorophenyl)-1,3-benzoxazol-7-amine is Nc1cc(Br)cc2nc(-c3c(F)cc(F)cc3F)oc12.
What is the InChIKey of 5-bromo-2-(2,4,6-trifluorophenyl)-1,3-benzoxazol-7-amine?
The InChIKey is HNGDLOXRKAHGOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6BrF3N2O/c14-5-1-9(18)12-10(2-5)19-13(20-12)11-7(16)3-6(15)4-8(11)17/h1-4H,18H2.
What are the key properties of 5-bromo-2-(2,4,6-trifluorophenyl)-1,3-benzoxazol-7-amine?
5-bromo-2-(2,4,6-trifluorophenyl)-1,3-benzoxazol-7-amine has a molecular weight of 343.10 g/mol, XLogP of 4.26, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(2,4,6-trifluorophenyl)-1,3-benzoxazol-7-amine is sourced from PubChem (CID 104728988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).