7-bromo-3-(2-bromoethyl)-5-fluoro-1,2-benzoxazole

C9H6Br2FNO — CID 39097563

IUPAC7-bromo-3-(2-bromoethyl)-5-fluoro-1,2-benzoxazole
SMILESFc1cc(Br)c2onc(CCBr)c2c1
InChIInChI=1S/C9H6Br2FNO/c10-2-1-8-6-3-5(12)4-7(11)9(6)14-13-8/h3-4H,1-2H2
InChIKeyVHRPBQLDCDQCDZ-UHFFFAOYSA-N
MW322.96 g/mol
LogP3.67
Rot. Bonds2

About 7-bromo-3-(2-bromoethyl)-5-fluoro-1,2-benzoxazole

7-bromo-3-(2-bromoethyl)-5-fluoro-1,2-benzoxazole (PubChem CID 39097563) has the molecular formula C9H6Br2FNO and a molecular weight of 322.96 g/mol. Its IUPAC name is 7-bromo-3-(2-bromoethyl)-5-fluoro-1,2-benzoxazole.

Molecular Properties

Compound Name7-bromo-3-(2-bromoethyl)-5-fluoro-1,2-benzoxazole
PubChem CID39097563
Molecular FormulaC9H6Br2FNO
Molecular Weight322.96 g/mol
Exact Mass320.88
IUPAC Name7-bromo-3-(2-bromoethyl)-5-fluoro-1,2-benzoxazole
SMILESFc1cc(Br)c2onc(CCBr)c2c1
InChIInChI=1S/C9H6Br2FNO/c10-2-1-8-6-3-5(12)4-7(11)9(6)14-13-8/h3-4H,1-2H2
InChIKeyVHRPBQLDCDQCDZ-UHFFFAOYSA-N
XLogP3.67
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.96
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-3-(2-bromoethyl)-5-fluoro-1,2-benzoxazole?
The IUPAC name of 7-bromo-3-(2-bromoethyl)-5-fluoro-1,2-benzoxazole (CID 39097563) is 7-bromo-3-(2-bromoethyl)-5-fluoro-1,2-benzoxazole.
What is the SMILES notation for 7-bromo-3-(2-bromoethyl)-5-fluoro-1,2-benzoxazole?
The canonical SMILES for 7-bromo-3-(2-bromoethyl)-5-fluoro-1,2-benzoxazole is Fc1cc(Br)c2onc(CCBr)c2c1.
What is the InChIKey of 7-bromo-3-(2-bromoethyl)-5-fluoro-1,2-benzoxazole?
The InChIKey is VHRPBQLDCDQCDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6Br2FNO/c10-2-1-8-6-3-5(12)4-7(11)9(6)14-13-8/h3-4H,1-2H2.
What are the key properties of 7-bromo-3-(2-bromoethyl)-5-fluoro-1,2-benzoxazole?
7-bromo-3-(2-bromoethyl)-5-fluoro-1,2-benzoxazole has a molecular weight of 322.96 g/mol, XLogP of 3.67, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-3-(2-bromoethyl)-5-fluoro-1,2-benzoxazole is sourced from PubChem (CID 39097563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).