3-(bromomethyl)-6-fluoro-1,2-benzoxazole

C8H5BrFNO — CID 67529373

IUPAC3-(bromomethyl)-6-fluoro-1,2-benzoxazole
SMILESFc1ccc2c(CBr)noc2c1
InChIInChI=1S/C8H5BrFNO/c9-4-7-6-2-1-5(10)3-8(6)12-11-7/h1-3H,4H2
InChIKeyRWCMEVMNJHUXAI-UHFFFAOYSA-N
MW230.04 g/mol
LogP2.86
Rot. Bonds1

About 3-(bromomethyl)-6-fluoro-1,2-benzoxazole

3-(bromomethyl)-6-fluoro-1,2-benzoxazole (PubChem CID 67529373) has the molecular formula C8H5BrFNO and a molecular weight of 230.04 g/mol. Its IUPAC name is 3-(bromomethyl)-6-fluoro-1,2-benzoxazole.

Molecular Properties

Compound Name3-(bromomethyl)-6-fluoro-1,2-benzoxazole
PubChem CID67529373
Molecular FormulaC8H5BrFNO
Molecular Weight230.04 g/mol
Exact Mass228.95
IUPAC Name3-(bromomethyl)-6-fluoro-1,2-benzoxazole
SMILESFc1ccc2c(CBr)noc2c1
InChIInChI=1S/C8H5BrFNO/c9-4-7-6-2-1-5(10)3-8(6)12-11-7/h1-3H,4H2
InChIKeyRWCMEVMNJHUXAI-UHFFFAOYSA-N
XLogP2.86
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.04
LogP ≤ 52.86
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 3-(bromomethyl)-6-fluoro-1,2-benzoxazole?
The IUPAC name of 3-(bromomethyl)-6-fluoro-1,2-benzoxazole (CID 67529373) is 3-(bromomethyl)-6-fluoro-1,2-benzoxazole.
What is the SMILES notation for 3-(bromomethyl)-6-fluoro-1,2-benzoxazole?
The canonical SMILES for 3-(bromomethyl)-6-fluoro-1,2-benzoxazole is Fc1ccc2c(CBr)noc2c1.
What is the InChIKey of 3-(bromomethyl)-6-fluoro-1,2-benzoxazole?
The InChIKey is RWCMEVMNJHUXAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrFNO/c9-4-7-6-2-1-5(10)3-8(6)12-11-7/h1-3H,4H2.
What are the key properties of 3-(bromomethyl)-6-fluoro-1,2-benzoxazole?
3-(bromomethyl)-6-fluoro-1,2-benzoxazole has a molecular weight of 230.04 g/mol, XLogP of 2.86, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-6-fluoro-1,2-benzoxazole is sourced from PubChem (CID 67529373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).