2-N-(4-bromo-2,6-difluorophenyl)-1,3-benzoxazole-2,6-diamine

C13H8BrF2N3O — CID 79893467

IUPAC2-N-(4-bromo-2,6-difluorophenyl)-1,3-benzoxazole-2,6-diamine
SMILESNc1ccc2nc(Nc3c(F)cc(Br)cc3F)oc2c1
InChIInChI=1S/C13H8BrF2N3O/c14-6-3-8(15)12(9(16)4-6)19-13-18-10-2-1-7(17)5-11(10)20-13/h1-5H,17H2,(H,18,19)
InChIKeyKTXYGZVESTUYEA-UHFFFAOYSA-N
MW340.13 g/mol
LogP4.19
Rot. Bonds2

About 2-N-(4-bromo-2,6-difluorophenyl)-1,3-benzoxazole-2,6-diamine

2-N-(4-bromo-2,6-difluorophenyl)-1,3-benzoxazole-2,6-diamine (PubChem CID 79893467) has the molecular formula C13H8BrF2N3O and a molecular weight of 340.13 g/mol. Its IUPAC name is 2-N-(4-bromo-2,6-difluorophenyl)-1,3-benzoxazole-2,6-diamine.

Molecular Properties

Compound Name2-N-(4-bromo-2,6-difluorophenyl)-1,3-benzoxazole-2,6-diamine
PubChem CID79893467
Molecular FormulaC13H8BrF2N3O
Molecular Weight340.13 g/mol
Exact Mass338.98
IUPAC Name2-N-(4-bromo-2,6-difluorophenyl)-1,3-benzoxazole-2,6-diamine
SMILESNc1ccc2nc(Nc3c(F)cc(Br)cc3F)oc2c1
InChIInChI=1S/C13H8BrF2N3O/c14-6-3-8(15)12(9(16)4-6)19-13-18-10-2-1-7(17)5-11(10)20-13/h1-5H,17H2,(H,18,19)
InChIKeyKTXYGZVESTUYEA-UHFFFAOYSA-N
XLogP4.19
TPSA64.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.13
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-N-(2,4-dibromophenyl)-1,3-benzoxazole-2,6-diamine
CID 79892542
2-N-(2-bromo-5-chlorophenyl)-1,3-benzoxazole-2,6-diamine
CID 81263718
2-N-(4-bromo-2,6-dimethylphenyl)-1,3-benzoxazole-2,5-diamine
CID 79890822
2-N-(2-chlorophenyl)-1,3-benzoxazole-2,6-diamine
CID 79890014
1-N-(4-bromo-2,6-difluorophenyl)-2-fluorobenzene-1,4-diamine
CID 65467733
2-N-[4-(difluoromethoxy)phenyl]-1,3-benzoxazole-2,6-diamine
CID 79881963
2-N-(4-propan-2-ylphenyl)-1,3-benzoxazole-2,6-diamine
CID 79890771
2-N-[1-(2-fluorophenyl)ethyl]-1,3-benzoxazole-2,6-diamine
CID 79892759
1-N-(4-bromo-2,6-difluorophenyl)-2-chlorobenzene-1,4-diamine
CID 65468110
2-N-(3-fluoro-4-methylphenyl)-1,3-benzoxazole-2,5-diamine
CID 79884466
2-N-(4-chloro-3-fluorophenyl)-1,3-benzoxazole-2,5-diamine
CID 79890419
2-(3-bromo-4-fluorophenyl)-1,3-benzoxazol-6-amine
CID 103695116

Frequently Asked Questions

What is the IUPAC name of 2-N-(4-bromo-2,6-difluorophenyl)-1,3-benzoxazole-2,6-diamine?
The IUPAC name of 2-N-(4-bromo-2,6-difluorophenyl)-1,3-benzoxazole-2,6-diamine (CID 79893467) is 2-N-(4-bromo-2,6-difluorophenyl)-1,3-benzoxazole-2,6-diamine.
What is the SMILES notation for 2-N-(4-bromo-2,6-difluorophenyl)-1,3-benzoxazole-2,6-diamine?
The canonical SMILES for 2-N-(4-bromo-2,6-difluorophenyl)-1,3-benzoxazole-2,6-diamine is Nc1ccc2nc(Nc3c(F)cc(Br)cc3F)oc2c1.
What is the InChIKey of 2-N-(4-bromo-2,6-difluorophenyl)-1,3-benzoxazole-2,6-diamine?
The InChIKey is KTXYGZVESTUYEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrF2N3O/c14-6-3-8(15)12(9(16)4-6)19-13-18-10-2-1-7(17)5-11(10)20-13/h1-5H,17H2,(H,18,19).
What are the key properties of 2-N-(4-bromo-2,6-difluorophenyl)-1,3-benzoxazole-2,6-diamine?
2-N-(4-bromo-2,6-difluorophenyl)-1,3-benzoxazole-2,6-diamine has a molecular weight of 340.13 g/mol, XLogP of 4.19, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(4-bromo-2,6-difluorophenyl)-1,3-benzoxazole-2,6-diamine is sourced from PubChem (CID 79893467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).