methyl 4-(bromomethyl)-2-(4-fluorophenyl)-1,3-oxazole-5-carboxylate

C12H9BrFNO3 — CID 67530278

IUPACmethyl 4-(bromomethyl)-2-(4-fluorophenyl)-1,3-oxazole-5-carboxylate
SMILESCOC(=O)c1oc(-c2ccc(F)cc2)nc1CBr
InChIInChI=1S/C12H9BrFNO3/c1-17-12(16)10-9(6-13)15-11(18-10)7-2-4-8(14)5-3-7/h2-5H,6H2,1H3
InChIKeyUQRVUTVAQWVABZ-UHFFFAOYSA-N
MW314.11 g/mol
LogP3.16
Rot. Bonds3

About methyl 4-(bromomethyl)-2-(4-fluorophenyl)-1,3-oxazole-5-carboxylate

methyl 4-(bromomethyl)-2-(4-fluorophenyl)-1,3-oxazole-5-carboxylate (PubChem CID 67530278) has the molecular formula C12H9BrFNO3 and a molecular weight of 314.11 g/mol. Its IUPAC name is methyl 4-(bromomethyl)-2-(4-fluorophenyl)-1,3-oxazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-(bromomethyl)-2-(4-fluorophenyl)-1,3-oxazole-5-carboxylate
PubChem CID67530278
Molecular FormulaC12H9BrFNO3
Molecular Weight314.11 g/mol
Exact Mass312.97
IUPAC Namemethyl 4-(bromomethyl)-2-(4-fluorophenyl)-1,3-oxazole-5-carboxylate
SMILESCOC(=O)c1oc(-c2ccc(F)cc2)nc1CBr
InChIInChI=1S/C12H9BrFNO3/c1-17-12(16)10-9(6-13)15-11(18-10)7-2-4-8(14)5-3-7/h2-5H,6H2,1H3
InChIKeyUQRVUTVAQWVABZ-UHFFFAOYSA-N
XLogP3.16
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.11
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 methyl 4-(bromomethyl)-2-(4-fluorophenyl)-1,3-oxazole-5-carboxylate?
The IUPAC name of methyl 4-(bromomethyl)-2-(4-fluorophenyl)-1,3-oxazole-5-carboxylate (CID 67530278) is methyl 4-(bromomethyl)-2-(4-fluorophenyl)-1,3-oxazole-5-carboxylate.
What is the SMILES notation for methyl 4-(bromomethyl)-2-(4-fluorophenyl)-1,3-oxazole-5-carboxylate?
The canonical SMILES for methyl 4-(bromomethyl)-2-(4-fluorophenyl)-1,3-oxazole-5-carboxylate is COC(=O)c1oc(-c2ccc(F)cc2)nc1CBr.
What is the InChIKey of methyl 4-(bromomethyl)-2-(4-fluorophenyl)-1,3-oxazole-5-carboxylate?
The InChIKey is UQRVUTVAQWVABZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrFNO3/c1-17-12(16)10-9(6-13)15-11(18-10)7-2-4-8(14)5-3-7/h2-5H,6H2,1H3.
What are the key properties of methyl 4-(bromomethyl)-2-(4-fluorophenyl)-1,3-oxazole-5-carboxylate?
methyl 4-(bromomethyl)-2-(4-fluorophenyl)-1,3-oxazole-5-carboxylate has a molecular weight of 314.11 g/mol, XLogP of 3.16, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(bromomethyl)-2-(4-fluorophenyl)-1,3-oxazole-5-carboxylate is sourced from PubChem (CID 67530278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).