ethyl 4-bromo-3-fluorobenzoate

C9H8BrFO2 — CID 20536505

IUPACethyl 4-bromo-3-fluorobenzoate
SMILESCCOC(=O)c1ccc(Br)c(F)c1
InChIInChI=1S/C9H8BrFO2/c1-2-13-9(12)6-3-4-7(10)8(11)5-6/h3-5H,2H2,1H3
InChIKeyDDINDBNRZWUYBR-UHFFFAOYSA-N
MW247.06 g/mol
LogP2.76
Rot. Bonds2

About ethyl 4-bromo-3-fluorobenzoate

ethyl 4-bromo-3-fluorobenzoate (PubChem CID 20536505) has the molecular formula C9H8BrFO2 and a molecular weight of 247.06 g/mol. Its IUPAC name is ethyl 4-bromo-3-fluorobenzoate.

Molecular Properties

Compound Nameethyl 4-bromo-3-fluorobenzoate
PubChem CID20536505
Molecular FormulaC9H8BrFO2
Molecular Weight247.06 g/mol
Exact Mass245.97
IUPAC Nameethyl 4-bromo-3-fluorobenzoate
SMILESCCOC(=O)c1ccc(Br)c(F)c1
InChIInChI=1S/C9H8BrFO2/c1-2-13-9(12)6-3-4-7(10)8(11)5-6/h3-5H,2H2,1H3
InChIKeyDDINDBNRZWUYBR-UHFFFAOYSA-N
XLogP2.76
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.06
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-bromo-3-fluorobenzoate?
The IUPAC name of ethyl 4-bromo-3-fluorobenzoate (CID 20536505) is ethyl 4-bromo-3-fluorobenzoate.
What is the SMILES notation for ethyl 4-bromo-3-fluorobenzoate?
The canonical SMILES for ethyl 4-bromo-3-fluorobenzoate is CCOC(=O)c1ccc(Br)c(F)c1.
What is the InChIKey of ethyl 4-bromo-3-fluorobenzoate?
The InChIKey is DDINDBNRZWUYBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrFO2/c1-2-13-9(12)6-3-4-7(10)8(11)5-6/h3-5H,2H2,1H3.
What are the key properties of ethyl 4-bromo-3-fluorobenzoate?
ethyl 4-bromo-3-fluorobenzoate has a molecular weight of 247.06 g/mol, XLogP of 2.76, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-bromo-3-fluorobenzoate is sourced from PubChem (CID 20536505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).