2-bromo-1-[5-(trifluoromethoxy)-1,3-benzoxazol-2-yl]ethanone

C10H5BrF3NO3 — CID 170837803

IUPAC2-bromo-1-[5-(trifluoromethoxy)-1,3-benzoxazol-2-yl]ethanone
SMILESO=C(CBr)c1nc2cc(OC(F)(F)F)ccc2o1
InChIInChI=1S/C10H5BrF3NO3/c11-4-7(16)9-15-6-3-5(18-10(12,13)14)1-2-8(6)17-9/h1-3H,4H2
InChIKeyRRQZOTSVMCKZSU-UHFFFAOYSA-N
MW324.05 g/mol
LogP3.30
Rot. Bonds3

About 2-bromo-1-[5-(trifluoromethoxy)-1,3-benzoxazol-2-yl]ethanone

2-bromo-1-[5-(trifluoromethoxy)-1,3-benzoxazol-2-yl]ethanone (PubChem CID 170837803) has the molecular formula C10H5BrF3NO3 and a molecular weight of 324.05 g/mol. Its IUPAC name is 2-bromo-1-[5-(trifluoromethoxy)-1,3-benzoxazol-2-yl]ethanone.

Molecular Properties

Compound Name2-bromo-1-[5-(trifluoromethoxy)-1,3-benzoxazol-2-yl]ethanone
PubChem CID170837803
Molecular FormulaC10H5BrF3NO3
Molecular Weight324.05 g/mol
Exact Mass322.94
IUPAC Name2-bromo-1-[5-(trifluoromethoxy)-1,3-benzoxazol-2-yl]ethanone
SMILESO=C(CBr)c1nc2cc(OC(F)(F)F)ccc2o1
InChIInChI=1S/C10H5BrF3NO3/c11-4-7(16)9-15-6-3-5(18-10(12,13)14)1-2-8(6)17-9/h1-3H,4H2
InChIKeyRRQZOTSVMCKZSU-UHFFFAOYSA-N
XLogP3.30
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.05
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-1-(5-methoxy-1,3-benzoxazol-2-yl)ethanone
CID 131374321
2-bromo-1-(5-chloro-1,3-benzoxazol-2-yl)ethanone
CID 131191319
2-bromo-1-[5-(bromomethyl)-1,3-benzoxazol-2-yl]ethanone
CID 131306787
2-(6-chloronona-2,4,6-trien-5-yl)-5-(trifluoromethoxy)-1,3-benzoxazole
CID 123901207
2-bromo-1-[2-chloro-5-(trifluoromethoxy)phenyl]ethanone
CID 171028846
2-bromo-1-(6-ethyl-1,3-benzoxazol-2-yl)ethanone
CID 131325415
2-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazole-5-carboxylic acid
CID 11688381
5-amino-2-[5-(trifluoromethoxy)-1,3-benzoxazol-2-yl]phenol
CID 135949417
1-[5-(bromomethyl)-1,3-benzoxazol-2-yl]-2-chloroethanone
CID 131555614
2-[3-(trifluoromethoxy)phenyl]-1,3-benzoxazole-5-carboxylic acid
CID 59828547
tert-butyl (2R,5R)-2-methyl-5-[5-(trifluoromethoxy)-1,3-benzoxazol-2-yl]piperidine-1-carboxylate
CID 90335291
2-bromo-1-[2-nitro-4-(trifluoromethoxy)phenyl]ethanone
CID 171028730

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[5-(trifluoromethoxy)-1,3-benzoxazol-2-yl]ethanone?
The IUPAC name of 2-bromo-1-[5-(trifluoromethoxy)-1,3-benzoxazol-2-yl]ethanone (CID 170837803) is 2-bromo-1-[5-(trifluoromethoxy)-1,3-benzoxazol-2-yl]ethanone.
What is the SMILES notation for 2-bromo-1-[5-(trifluoromethoxy)-1,3-benzoxazol-2-yl]ethanone?
The canonical SMILES for 2-bromo-1-[5-(trifluoromethoxy)-1,3-benzoxazol-2-yl]ethanone is O=C(CBr)c1nc2cc(OC(F)(F)F)ccc2o1.
What is the InChIKey of 2-bromo-1-[5-(trifluoromethoxy)-1,3-benzoxazol-2-yl]ethanone?
The InChIKey is RRQZOTSVMCKZSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5BrF3NO3/c11-4-7(16)9-15-6-3-5(18-10(12,13)14)1-2-8(6)17-9/h1-3H,4H2.
What are the key properties of 2-bromo-1-[5-(trifluoromethoxy)-1,3-benzoxazol-2-yl]ethanone?
2-bromo-1-[5-(trifluoromethoxy)-1,3-benzoxazol-2-yl]ethanone has a molecular weight of 324.05 g/mol, XLogP of 3.30, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[5-(trifluoromethoxy)-1,3-benzoxazol-2-yl]ethanone is sourced from PubChem (CID 170837803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).