ethyl 3-(4-bromophenyl)-3-fluoropropanoate

C11H12BrFO2 — CID 12566386

IUPACethyl 3-(4-bromophenyl)-3-fluoropropanoate
SMILESCCOC(=O)CC(F)c1ccc(Br)cc1
InChIInChI=1S/C11H12BrFO2/c1-2-15-11(14)7-10(13)8-3-5-9(12)6-4-8/h3-6,10H,2,7H2,1H3
InChIKeyAJMMPVGJILBKBM-UHFFFAOYSA-N
MW275.12 g/mol
LogP3.41
Rot. Bonds4

About ethyl 3-(4-bromophenyl)-3-fluoropropanoate

ethyl 3-(4-bromophenyl)-3-fluoropropanoate (PubChem CID 12566386) has the molecular formula C11H12BrFO2 and a molecular weight of 275.12 g/mol. Its IUPAC name is ethyl 3-(4-bromophenyl)-3-fluoropropanoate.

Molecular Properties

Compound Nameethyl 3-(4-bromophenyl)-3-fluoropropanoate
PubChem CID12566386
Molecular FormulaC11H12BrFO2
Molecular Weight275.12 g/mol
Exact Mass274.00
IUPAC Nameethyl 3-(4-bromophenyl)-3-fluoropropanoate
SMILESCCOC(=O)CC(F)c1ccc(Br)cc1
InChIInChI=1S/C11H12BrFO2/c1-2-15-11(14)7-10(13)8-3-5-9(12)6-4-8/h3-6,10H,2,7H2,1H3
InChIKeyAJMMPVGJILBKBM-UHFFFAOYSA-N
XLogP3.41
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.12
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-bromophenyl)-3-fluoropropanoate?
The IUPAC name of ethyl 3-(4-bromophenyl)-3-fluoropropanoate (CID 12566386) is ethyl 3-(4-bromophenyl)-3-fluoropropanoate.
What is the SMILES notation for ethyl 3-(4-bromophenyl)-3-fluoropropanoate?
The canonical SMILES for ethyl 3-(4-bromophenyl)-3-fluoropropanoate is CCOC(=O)CC(F)c1ccc(Br)cc1.
What is the InChIKey of ethyl 3-(4-bromophenyl)-3-fluoropropanoate?
The InChIKey is AJMMPVGJILBKBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrFO2/c1-2-15-11(14)7-10(13)8-3-5-9(12)6-4-8/h3-6,10H,2,7H2,1H3.
What are the key properties of ethyl 3-(4-bromophenyl)-3-fluoropropanoate?
ethyl 3-(4-bromophenyl)-3-fluoropropanoate has a molecular weight of 275.12 g/mol, XLogP of 3.41, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-bromophenyl)-3-fluoropropanoate is sourced from PubChem (CID 12566386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).