ethyl 2-[(2-bromo-5-fluorophenyl)-hydroxymethyl]butanoate

C13H16BrFO3 — CID 114078036

IUPACethyl 2-[(2-bromo-5-fluorophenyl)-hydroxymethyl]butanoate
SMILESCCOC(=O)C(CC)C(O)c1cc(F)ccc1Br
InChIInChI=1S/C13H16BrFO3/c1-3-9(13(17)18-4-2)12(16)10-7-8(15)5-6-11(10)14/h5-7,9,12,16H,3-4H2,1-2H3
InChIKeyKAYLPKCEJSZNKV-UHFFFAOYSA-N
MW319.17 g/mol
LogP3.21
Rot. Bonds5

About ethyl 2-[(2-bromo-5-fluorophenyl)-hydroxymethyl]butanoate

ethyl 2-[(2-bromo-5-fluorophenyl)-hydroxymethyl]butanoate (PubChem CID 114078036) has the molecular formula C13H16BrFO3 and a molecular weight of 319.17 g/mol. Its IUPAC name is ethyl 2-[(2-bromo-5-fluorophenyl)-hydroxymethyl]butanoate.

Molecular Properties

Compound Nameethyl 2-[(2-bromo-5-fluorophenyl)-hydroxymethyl]butanoate
PubChem CID114078036
Molecular FormulaC13H16BrFO3
Molecular Weight319.17 g/mol
Exact Mass318.03
IUPAC Nameethyl 2-[(2-bromo-5-fluorophenyl)-hydroxymethyl]butanoate
SMILESCCOC(=O)C(CC)C(O)c1cc(F)ccc1Br
InChIInChI=1S/C13H16BrFO3/c1-3-9(13(17)18-4-2)12(16)10-7-8(15)5-6-11(10)14/h5-7,9,12,16H,3-4H2,1-2H3
InChIKeyKAYLPKCEJSZNKV-UHFFFAOYSA-N
XLogP3.21
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.17
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-[(2-bromo-4-fluorophenyl)-hydroxymethyl]pentanoate
CID 114060845
ethyl 2-[(4-fluoro-2-methylphenyl)-hydroxymethyl]pentanoate
CID 83043681
3-(2-bromo-5-fluorophenyl)-2,3-dihydroxypropanoic acid
CID 170825035
(1S)-1-(2-bromo-5-fluorophenyl)propan-1-ol
CID 103920536
4-(2-bromo-5-fluorophenyl)-3,4-dihydroxybutanoic acid
CID 171878755
ethyl 2-[(5-bromo-2-methoxyphenyl)-hydroxymethyl]butanoate
CID 55071982
2-[(4-fluoro-2-methylphenyl)-hydroxymethyl]butanoic acid
CID 62398019
2-[2-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-4-fluorophenyl]acetic acid
CID 171866644
methyl 2-(2-bromo-5-fluorophenyl)-2-hydroxyacetate
CID 103946884
ethyl 3-(2,5-difluorophenyl)-2-fluoro-3-hydroxypropanoate
CID 79366836
ethyl 3-(2-bromo-5-hydroxyphenyl)-2,3-dihydroxypropanoate
CID 171867406
2-(aminomethyl)-1-(2-bromo-5-fluorophenyl)-3-methylbutan-1-ol
CID 65185842

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-bromo-5-fluorophenyl)-hydroxymethyl]butanoate?
The IUPAC name of ethyl 2-[(2-bromo-5-fluorophenyl)-hydroxymethyl]butanoate (CID 114078036) is ethyl 2-[(2-bromo-5-fluorophenyl)-hydroxymethyl]butanoate.
What is the SMILES notation for ethyl 2-[(2-bromo-5-fluorophenyl)-hydroxymethyl]butanoate?
The canonical SMILES for ethyl 2-[(2-bromo-5-fluorophenyl)-hydroxymethyl]butanoate is CCOC(=O)C(CC)C(O)c1cc(F)ccc1Br.
What is the InChIKey of ethyl 2-[(2-bromo-5-fluorophenyl)-hydroxymethyl]butanoate?
The InChIKey is KAYLPKCEJSZNKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrFO3/c1-3-9(13(17)18-4-2)12(16)10-7-8(15)5-6-11(10)14/h5-7,9,12,16H,3-4H2,1-2H3.
What are the key properties of ethyl 2-[(2-bromo-5-fluorophenyl)-hydroxymethyl]butanoate?
ethyl 2-[(2-bromo-5-fluorophenyl)-hydroxymethyl]butanoate has a molecular weight of 319.17 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-bromo-5-fluorophenyl)-hydroxymethyl]butanoate is sourced from PubChem (CID 114078036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).