3-(2-bromoethyl)-5-[(4-fluorophenyl)methoxy]-1,2-benzoxazole

C16H13BrFNO2 — CID 39097618

IUPAC3-(2-bromoethyl)-5-[(4-fluorophenyl)methoxy]-1,2-benzoxazole
SMILESFc1ccc(COc2ccc3onc(CCBr)c3c2)cc1
InChIInChI=1S/C16H13BrFNO2/c17-8-7-15-14-9-13(5-6-16(14)21-19-15)20-10-11-1-3-12(18)4-2-11/h1-6,9H,7-8,10H2
InChIKeyXYMXIDPFWUHSOG-UHFFFAOYSA-N
MW350.19 g/mol
LogP4.48
Rot. Bonds5

About 3-(2-bromoethyl)-5-[(4-fluorophenyl)methoxy]-1,2-benzoxazole

3-(2-bromoethyl)-5-[(4-fluorophenyl)methoxy]-1,2-benzoxazole (PubChem CID 39097618) has the molecular formula C16H13BrFNO2 and a molecular weight of 350.19 g/mol. Its IUPAC name is 3-(2-bromoethyl)-5-[(4-fluorophenyl)methoxy]-1,2-benzoxazole.

Molecular Properties

Compound Name3-(2-bromoethyl)-5-[(4-fluorophenyl)methoxy]-1,2-benzoxazole
PubChem CID39097618
Molecular FormulaC16H13BrFNO2
Molecular Weight350.19 g/mol
Exact Mass349.01
IUPAC Name3-(2-bromoethyl)-5-[(4-fluorophenyl)methoxy]-1,2-benzoxazole
SMILESFc1ccc(COc2ccc3onc(CCBr)c3c2)cc1
InChIInChI=1S/C16H13BrFNO2/c17-8-7-15-14-9-13(5-6-16(14)21-19-15)20-10-11-1-3-12(18)4-2-11/h1-6,9H,7-8,10H2
InChIKeyXYMXIDPFWUHSOG-UHFFFAOYSA-N
XLogP4.48
TPSA35.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.19
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(2-bromoethyl)-5-[(4-fluorophenyl)methoxy]-1,2-benzoxazole?
The IUPAC name of 3-(2-bromoethyl)-5-[(4-fluorophenyl)methoxy]-1,2-benzoxazole (CID 39097618) is 3-(2-bromoethyl)-5-[(4-fluorophenyl)methoxy]-1,2-benzoxazole.
What is the SMILES notation for 3-(2-bromoethyl)-5-[(4-fluorophenyl)methoxy]-1,2-benzoxazole?
The canonical SMILES for 3-(2-bromoethyl)-5-[(4-fluorophenyl)methoxy]-1,2-benzoxazole is Fc1ccc(COc2ccc3onc(CCBr)c3c2)cc1.
What is the InChIKey of 3-(2-bromoethyl)-5-[(4-fluorophenyl)methoxy]-1,2-benzoxazole?
The InChIKey is XYMXIDPFWUHSOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrFNO2/c17-8-7-15-14-9-13(5-6-16(14)21-19-15)20-10-11-1-3-12(18)4-2-11/h1-6,9H,7-8,10H2.
What are the key properties of 3-(2-bromoethyl)-5-[(4-fluorophenyl)methoxy]-1,2-benzoxazole?
3-(2-bromoethyl)-5-[(4-fluorophenyl)methoxy]-1,2-benzoxazole has a molecular weight of 350.19 g/mol, XLogP of 4.48, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromoethyl)-5-[(4-fluorophenyl)methoxy]-1,2-benzoxazole is sourced from PubChem (CID 39097618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).