2-(3-bromo-2,4,5-trifluorophenyl)-1,3-benzoxazole

C13H5BrF3NO — CID 139662329

IUPAC2-(3-bromo-2,4,5-trifluorophenyl)-1,3-benzoxazole
SMILESFc1cc(-c2nc3ccccc3o2)c(F)c(Br)c1F
InChIInChI=1S/C13H5BrF3NO/c14-10-11(16)6(5-7(15)12(10)17)13-18-8-3-1-2-4-9(8)19-13/h1-5H
InChIKeyVTKSEFYMEMUWRL-UHFFFAOYSA-N
MW328.09 g/mol
LogP4.67
Rot. Bonds1

About 2-(3-bromo-2,4,5-trifluorophenyl)-1,3-benzoxazole

2-(3-bromo-2,4,5-trifluorophenyl)-1,3-benzoxazole (PubChem CID 139662329) has the molecular formula C13H5BrF3NO and a molecular weight of 328.09 g/mol. Its IUPAC name is 2-(3-bromo-2,4,5-trifluorophenyl)-1,3-benzoxazole.

Molecular Properties

Compound Name2-(3-bromo-2,4,5-trifluorophenyl)-1,3-benzoxazole
PubChem CID139662329
Molecular FormulaC13H5BrF3NO
Molecular Weight328.09 g/mol
Exact Mass326.95
IUPAC Name2-(3-bromo-2,4,5-trifluorophenyl)-1,3-benzoxazole
SMILESFc1cc(-c2nc3ccccc3o2)c(F)c(Br)c1F
InChIInChI=1S/C13H5BrF3NO/c14-10-11(16)6(5-7(15)12(10)17)13-18-8-3-1-2-4-9(8)19-13/h1-5H
InChIKeyVTKSEFYMEMUWRL-UHFFFAOYSA-N
XLogP4.67
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.09
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-(2,3,4-trifluorophenyl)-1,3-benzoxazole
CID 22625179
2-[2-(trifluoromethyl)phenyl]-1,3-benzoxazole
CID 58230863
2-[3-(1,3-benzoxazol-2-yl)-5-(3,5-dibromophenyl)phenyl]-1,3-benzoxazole
CID 129148229
2-[5-(1,3-benzoxazol-2-yl)-2,4-dimethylphenyl]-1,3-benzoxazole
CID 102587552
2-(3,5-diphenylphenyl)-1,3-benzoxazole
CID 134237405
bis(2-(1,3-benzoxazol-2-yl)phenol);ytterbium
CID 157356181
2-(2-chlorophenyl)-1,3-benzoxazole
CID 3014177
2-(4-bromo-2-ethoxyphenyl)-1,3-benzoxazole
CID 135333421
4-(1,3-benzoxazol-2-yl)-2,3,5,6-tetrafluoroaniline
CID 11129738
bis(3-(1,3-benzoxazol-2-yl)naphthalen-2-ol);zinc
CID 153426801
2-[3-(1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole
CID 762888
[2-(1,3-benzoxazol-2-yl)phenyl]iminoazanide;zinc
CID 155109070

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-2,4,5-trifluorophenyl)-1,3-benzoxazole?
The IUPAC name of 2-(3-bromo-2,4,5-trifluorophenyl)-1,3-benzoxazole (CID 139662329) is 2-(3-bromo-2,4,5-trifluorophenyl)-1,3-benzoxazole.
What is the SMILES notation for 2-(3-bromo-2,4,5-trifluorophenyl)-1,3-benzoxazole?
The canonical SMILES for 2-(3-bromo-2,4,5-trifluorophenyl)-1,3-benzoxazole is Fc1cc(-c2nc3ccccc3o2)c(F)c(Br)c1F.
What is the InChIKey of 2-(3-bromo-2,4,5-trifluorophenyl)-1,3-benzoxazole?
The InChIKey is VTKSEFYMEMUWRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H5BrF3NO/c14-10-11(16)6(5-7(15)12(10)17)13-18-8-3-1-2-4-9(8)19-13/h1-5H.
What are the key properties of 2-(3-bromo-2,4,5-trifluorophenyl)-1,3-benzoxazole?
2-(3-bromo-2,4,5-trifluorophenyl)-1,3-benzoxazole has a molecular weight of 328.09 g/mol, XLogP of 4.67, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-2,4,5-trifluorophenyl)-1,3-benzoxazole is sourced from PubChem (CID 139662329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).