ethyl 3-(3-bromo-4-fluorophenyl)-2-cyanopropanoate

C12H11BrFNO2 — CID 82350262

IUPACethyl 3-(3-bromo-4-fluorophenyl)-2-cyanopropanoate
SMILESCCOC(=O)C(C#N)Cc1ccc(F)c(Br)c1
InChIInChI=1S/C12H11BrFNO2/c1-2-17-12(16)9(7-15)5-8-3-4-11(14)10(13)6-8/h3-4,6,9H,2,5H2,1H3
InChIKeyPZVKGIDQNHWUEH-UHFFFAOYSA-N
MW300.13 g/mol
LogP2.83
Rot. Bonds4

About ethyl 3-(3-bromo-4-fluorophenyl)-2-cyanopropanoate

ethyl 3-(3-bromo-4-fluorophenyl)-2-cyanopropanoate (PubChem CID 82350262) has the molecular formula C12H11BrFNO2 and a molecular weight of 300.13 g/mol. Its IUPAC name is ethyl 3-(3-bromo-4-fluorophenyl)-2-cyanopropanoate.

Molecular Properties

Compound Nameethyl 3-(3-bromo-4-fluorophenyl)-2-cyanopropanoate
PubChem CID82350262
Molecular FormulaC12H11BrFNO2
Molecular Weight300.13 g/mol
Exact Mass299.00
IUPAC Nameethyl 3-(3-bromo-4-fluorophenyl)-2-cyanopropanoate
SMILESCCOC(=O)C(C#N)Cc1ccc(F)c(Br)c1
InChIInChI=1S/C12H11BrFNO2/c1-2-17-12(16)9(7-15)5-8-3-4-11(14)10(13)6-8/h3-4,6,9H,2,5H2,1H3
InChIKeyPZVKGIDQNHWUEH-UHFFFAOYSA-N
XLogP2.83
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.13
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-bromo-4-fluorophenyl)-2-cyanopropanoate?
The IUPAC name of ethyl 3-(3-bromo-4-fluorophenyl)-2-cyanopropanoate (CID 82350262) is ethyl 3-(3-bromo-4-fluorophenyl)-2-cyanopropanoate.
What is the SMILES notation for ethyl 3-(3-bromo-4-fluorophenyl)-2-cyanopropanoate?
The canonical SMILES for ethyl 3-(3-bromo-4-fluorophenyl)-2-cyanopropanoate is CCOC(=O)C(C#N)Cc1ccc(F)c(Br)c1.
What is the InChIKey of ethyl 3-(3-bromo-4-fluorophenyl)-2-cyanopropanoate?
The InChIKey is PZVKGIDQNHWUEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrFNO2/c1-2-17-12(16)9(7-15)5-8-3-4-11(14)10(13)6-8/h3-4,6,9H,2,5H2,1H3.
What are the key properties of ethyl 3-(3-bromo-4-fluorophenyl)-2-cyanopropanoate?
ethyl 3-(3-bromo-4-fluorophenyl)-2-cyanopropanoate has a molecular weight of 300.13 g/mol, XLogP of 2.83, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3-bromo-4-fluorophenyl)-2-cyanopropanoate is sourced from PubChem (CID 82350262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).