methyl 2-(1-bromoethyl)-6-(4-fluorophenoxy)pyridine-3-carboxylate

C15H13BrFNO3 — CID 134204742

IUPACmethyl 2-(1-bromoethyl)-6-(4-fluorophenoxy)pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(Oc2ccc(F)cc2)nc1C(C)Br
InChIInChI=1S/C15H13BrFNO3/c1-9(16)14-12(15(19)20-2)7-8-13(18-14)21-11-5-3-10(17)4-6-11/h3-9H,1-2H3
InChIKeyQZOJJCVPGAAXSU-UHFFFAOYSA-N
MW354.18 g/mol
LogP4.26
Rot. Bonds4

About methyl 2-(1-bromoethyl)-6-(4-fluorophenoxy)pyridine-3-carboxylate

methyl 2-(1-bromoethyl)-6-(4-fluorophenoxy)pyridine-3-carboxylate (PubChem CID 134204742) has the molecular formula C15H13BrFNO3 and a molecular weight of 354.18 g/mol. Its IUPAC name is methyl 2-(1-bromoethyl)-6-(4-fluorophenoxy)pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-(1-bromoethyl)-6-(4-fluorophenoxy)pyridine-3-carboxylate
PubChem CID134204742
Molecular FormulaC15H13BrFNO3
Molecular Weight354.18 g/mol
Exact Mass353.01
IUPAC Namemethyl 2-(1-bromoethyl)-6-(4-fluorophenoxy)pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(Oc2ccc(F)cc2)nc1C(C)Br
InChIInChI=1S/C15H13BrFNO3/c1-9(16)14-12(15(19)20-2)7-8-13(18-14)21-11-5-3-10(17)4-6-11/h3-9H,1-2H3
InChIKeyQZOJJCVPGAAXSU-UHFFFAOYSA-N
XLogP4.26
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.18
LogP ≤ 54.26
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 2-(1-bromoethyl)-6-(4-fluorophenoxy)pyridine-3-carboxylate?
The IUPAC name of methyl 2-(1-bromoethyl)-6-(4-fluorophenoxy)pyridine-3-carboxylate (CID 134204742) is methyl 2-(1-bromoethyl)-6-(4-fluorophenoxy)pyridine-3-carboxylate.
What is the SMILES notation for methyl 2-(1-bromoethyl)-6-(4-fluorophenoxy)pyridine-3-carboxylate?
The canonical SMILES for methyl 2-(1-bromoethyl)-6-(4-fluorophenoxy)pyridine-3-carboxylate is COC(=O)c1ccc(Oc2ccc(F)cc2)nc1C(C)Br.
What is the InChIKey of methyl 2-(1-bromoethyl)-6-(4-fluorophenoxy)pyridine-3-carboxylate?
The InChIKey is QZOJJCVPGAAXSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrFNO3/c1-9(16)14-12(15(19)20-2)7-8-13(18-14)21-11-5-3-10(17)4-6-11/h3-9H,1-2H3.
What are the key properties of methyl 2-(1-bromoethyl)-6-(4-fluorophenoxy)pyridine-3-carboxylate?
methyl 2-(1-bromoethyl)-6-(4-fluorophenoxy)pyridine-3-carboxylate has a molecular weight of 354.18 g/mol, XLogP of 4.26, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1-bromoethyl)-6-(4-fluorophenoxy)pyridine-3-carboxylate is sourced from PubChem (CID 134204742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).