pyridin-3-ylmethyl 2-(3-bromo-4-fluorophenyl)propanoate

C15H13BrFNO2 — CID 140501696

IUPACpyridin-3-ylmethyl 2-(3-bromo-4-fluorophenyl)propanoate
SMILESCC(C(=O)OCc1cccnc1)c1ccc(F)c(Br)c1
InChIInChI=1S/C15H13BrFNO2/c1-10(12-4-5-14(17)13(16)7-12)15(19)20-9-11-3-2-6-18-8-11/h2-8,10H,9H2,1H3
InChIKeyFWKIYDLGWGOHPZ-UHFFFAOYSA-N
MW338.18 g/mol
LogP3.83
Rot. Bonds4

About pyridin-3-ylmethyl 2-(3-bromo-4-fluorophenyl)propanoate

pyridin-3-ylmethyl 2-(3-bromo-4-fluorophenyl)propanoate (PubChem CID 140501696) has the molecular formula C15H13BrFNO2 and a molecular weight of 338.18 g/mol. Its IUPAC name is pyridin-3-ylmethyl 2-(3-bromo-4-fluorophenyl)propanoate.

Molecular Properties

Compound Namepyridin-3-ylmethyl 2-(3-bromo-4-fluorophenyl)propanoate
PubChem CID140501696
Molecular FormulaC15H13BrFNO2
Molecular Weight338.18 g/mol
Exact Mass337.01
IUPAC Namepyridin-3-ylmethyl 2-(3-bromo-4-fluorophenyl)propanoate
SMILESCC(C(=O)OCc1cccnc1)c1ccc(F)c(Br)c1
InChIInChI=1S/C15H13BrFNO2/c1-10(12-4-5-14(17)13(16)7-12)15(19)20-9-11-3-2-6-18-8-11/h2-8,10H,9H2,1H3
InChIKeyFWKIYDLGWGOHPZ-UHFFFAOYSA-N
XLogP3.83
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.18
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of pyridin-3-ylmethyl 2-(3-bromo-4-fluorophenyl)propanoate?
The IUPAC name of pyridin-3-ylmethyl 2-(3-bromo-4-fluorophenyl)propanoate (CID 140501696) is pyridin-3-ylmethyl 2-(3-bromo-4-fluorophenyl)propanoate.
What is the SMILES notation for pyridin-3-ylmethyl 2-(3-bromo-4-fluorophenyl)propanoate?
The canonical SMILES for pyridin-3-ylmethyl 2-(3-bromo-4-fluorophenyl)propanoate is CC(C(=O)OCc1cccnc1)c1ccc(F)c(Br)c1.
What is the InChIKey of pyridin-3-ylmethyl 2-(3-bromo-4-fluorophenyl)propanoate?
The InChIKey is FWKIYDLGWGOHPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrFNO2/c1-10(12-4-5-14(17)13(16)7-12)15(19)20-9-11-3-2-6-18-8-11/h2-8,10H,9H2,1H3.
What are the key properties of pyridin-3-ylmethyl 2-(3-bromo-4-fluorophenyl)propanoate?
pyridin-3-ylmethyl 2-(3-bromo-4-fluorophenyl)propanoate has a molecular weight of 338.18 g/mol, XLogP of 3.83, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-3-ylmethyl 2-(3-bromo-4-fluorophenyl)propanoate is sourced from PubChem (CID 140501696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).