ethyl 2-(5-bromo-2-fluorophenoxy)butanoate

C12H14BrFO3 — CID 114671561

IUPACethyl 2-(5-bromo-2-fluorophenoxy)butanoate
SMILESCCOC(=O)C(CC)Oc1cc(Br)ccc1F
InChIInChI=1S/C12H14BrFO3/c1-3-10(12(15)16-4-2)17-11-7-8(13)5-6-9(11)14/h5-7,10H,3-4H2,1-2H3
InChIKeyJFHJCWIVIKRDLT-UHFFFAOYSA-N
MW305.14 g/mol
LogP3.31
Rot. Bonds5

About ethyl 2-(5-bromo-2-fluorophenoxy)butanoate

ethyl 2-(5-bromo-2-fluorophenoxy)butanoate (PubChem CID 114671561) has the molecular formula C12H14BrFO3 and a molecular weight of 305.14 g/mol. Its IUPAC name is ethyl 2-(5-bromo-2-fluorophenoxy)butanoate.

Molecular Properties

Compound Nameethyl 2-(5-bromo-2-fluorophenoxy)butanoate
PubChem CID114671561
Molecular FormulaC12H14BrFO3
Molecular Weight305.14 g/mol
Exact Mass304.01
IUPAC Nameethyl 2-(5-bromo-2-fluorophenoxy)butanoate
SMILESCCOC(=O)C(CC)Oc1cc(Br)ccc1F
InChIInChI=1S/C12H14BrFO3/c1-3-10(12(15)16-4-2)17-11-7-8(13)5-6-9(11)14/h5-7,10H,3-4H2,1-2H3
InChIKeyJFHJCWIVIKRDLT-UHFFFAOYSA-N
XLogP3.31
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.14
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-(2,4-dibromophenoxy)butanoate
CID 60730897
ethyl 2-(2-acetyl-4-bromophenoxy)butanoate
CID 64661751
2-(5-bromo-2-fluorophenoxy)propanamide
CID 115918546
ethyl (2S)-2-(3-bromophenoxy)butanoate
CID 40628551
ethyl (2R)-2-(2-amino-4-chlorophenoxy)butanoate
CID 124503178
ethyl 2-(5-bromo-2-fluorophenoxy)-2,2-difluoroacetate
CID 114671586
ethyl 2-[2-(2-aminoethyl)-4-fluorophenoxy]butanoate
CID 107700382
ethyl 2-bromo-3-(5-bromo-2-fluorophenyl)propanoate
CID 83197556
ethyl 2-(5-bromo-2-methylphenoxy)-2-fluoroacetate
CID 107283157
ethyl (2S)-2-[4-fluoro-3-(trifluoromethyl)phenoxy]butanoate
CID 168869982
3-(5-bromo-2-fluorophenoxy)butan-2-ol
CID 115919572
2-(1-ethoxy-1-oxobutan-2-yl)oxy-5-methylbenzoic acid
CID 64662565

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5-bromo-2-fluorophenoxy)butanoate?
The IUPAC name of ethyl 2-(5-bromo-2-fluorophenoxy)butanoate (CID 114671561) is ethyl 2-(5-bromo-2-fluorophenoxy)butanoate.
What is the SMILES notation for ethyl 2-(5-bromo-2-fluorophenoxy)butanoate?
The canonical SMILES for ethyl 2-(5-bromo-2-fluorophenoxy)butanoate is CCOC(=O)C(CC)Oc1cc(Br)ccc1F.
What is the InChIKey of ethyl 2-(5-bromo-2-fluorophenoxy)butanoate?
The InChIKey is JFHJCWIVIKRDLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrFO3/c1-3-10(12(15)16-4-2)17-11-7-8(13)5-6-9(11)14/h5-7,10H,3-4H2,1-2H3.
What are the key properties of ethyl 2-(5-bromo-2-fluorophenoxy)butanoate?
ethyl 2-(5-bromo-2-fluorophenoxy)butanoate has a molecular weight of 305.14 g/mol, XLogP of 3.31, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5-bromo-2-fluorophenoxy)butanoate is sourced from PubChem (CID 114671561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).