ethyl 4-(3-bromo-5-fluoro-4-pyridinyl)benzoate

C14H11BrFNO2 — CID 129110756

IUPACethyl 4-(3-bromo-5-fluoro-4-pyridinyl)benzoate
SMILESCCOC(=O)c1ccc(-c2c(F)cncc2Br)cc1
InChIInChI=1S/C14H11BrFNO2/c1-2-19-14(18)10-5-3-9(4-6-10)13-11(15)7-17-8-12(13)16/h3-8H,2H2,1H3
InChIKeyITRRAONITSDLNQ-UHFFFAOYSA-N
MW324.15 g/mol
LogP3.83
Rot. Bonds3

About ethyl 4-(3-bromo-5-fluoro-4-pyridinyl)benzoate

ethyl 4-(3-bromo-5-fluoro-4-pyridinyl)benzoate (PubChem CID 129110756) has the molecular formula C14H11BrFNO2 and a molecular weight of 324.15 g/mol. Its IUPAC name is ethyl 4-(3-bromo-5-fluoro-4-pyridinyl)benzoate.

Molecular Properties

Compound Nameethyl 4-(3-bromo-5-fluoro-4-pyridinyl)benzoate
PubChem CID129110756
Molecular FormulaC14H11BrFNO2
Molecular Weight324.15 g/mol
Exact Mass323.00
IUPAC Nameethyl 4-(3-bromo-5-fluoro-4-pyridinyl)benzoate
SMILESCCOC(=O)c1ccc(-c2c(F)cncc2Br)cc1
InChIInChI=1S/C14H11BrFNO2/c1-2-19-14(18)10-5-3-9(4-6-10)13-11(15)7-17-8-12(13)16/h3-8H,2H2,1H3
InChIKeyITRRAONITSDLNQ-UHFFFAOYSA-N
XLogP3.83
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.15
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-bromo-5-fluoro-4-pyridinyl)benzoate?
The IUPAC name of ethyl 4-(3-bromo-5-fluoro-4-pyridinyl)benzoate (CID 129110756) is ethyl 4-(3-bromo-5-fluoro-4-pyridinyl)benzoate.
What is the SMILES notation for ethyl 4-(3-bromo-5-fluoro-4-pyridinyl)benzoate?
The canonical SMILES for ethyl 4-(3-bromo-5-fluoro-4-pyridinyl)benzoate is CCOC(=O)c1ccc(-c2c(F)cncc2Br)cc1.
What is the InChIKey of ethyl 4-(3-bromo-5-fluoro-4-pyridinyl)benzoate?
The InChIKey is ITRRAONITSDLNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrFNO2/c1-2-19-14(18)10-5-3-9(4-6-10)13-11(15)7-17-8-12(13)16/h3-8H,2H2,1H3.
What are the key properties of ethyl 4-(3-bromo-5-fluoro-4-pyridinyl)benzoate?
ethyl 4-(3-bromo-5-fluoro-4-pyridinyl)benzoate has a molecular weight of 324.15 g/mol, XLogP of 3.83, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-bromo-5-fluoro-4-pyridinyl)benzoate is sourced from PubChem (CID 129110756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).