ethyl (3S)-3-(3-bromo-4-fluorophenyl)-3-hydroxybutanoate

C12H14BrFO3 — CID 94893895

IUPACethyl (3S)-3-(3-bromo-4-fluorophenyl)-3-hydroxybutanoate
SMILESCCOC(=O)C[C@](C)(O)c1ccc(F)c(Br)c1
InChIInChI=1S/C12H14BrFO3/c1-3-17-11(15)7-12(2,16)8-4-5-10(14)9(13)6-8/h4-6,16H,3,7H2,1-2H3/t12-/m0/s1
InChIKeyPBWPOAOMANTRQF-LBPRGKRZSA-N
MW305.14 g/mol
LogP2.75
Rot. Bonds4

About ethyl (3S)-3-(3-bromo-4-fluorophenyl)-3-hydroxybutanoate

ethyl (3S)-3-(3-bromo-4-fluorophenyl)-3-hydroxybutanoate (PubChem CID 94893895) has the molecular formula C12H14BrFO3 and a molecular weight of 305.14 g/mol. Its IUPAC name is ethyl (3S)-3-(3-bromo-4-fluorophenyl)-3-hydroxybutanoate.

Molecular Properties

Compound Nameethyl (3S)-3-(3-bromo-4-fluorophenyl)-3-hydroxybutanoate
PubChem CID94893895
Molecular FormulaC12H14BrFO3
Molecular Weight305.14 g/mol
Exact Mass304.01
IUPAC Nameethyl (3S)-3-(3-bromo-4-fluorophenyl)-3-hydroxybutanoate
SMILESCCOC(=O)C[C@](C)(O)c1ccc(F)c(Br)c1
InChIInChI=1S/C12H14BrFO3/c1-3-17-11(15)7-12(2,16)8-4-5-10(14)9(13)6-8/h4-6,16H,3,7H2,1-2H3/t12-/m0/s1
InChIKeyPBWPOAOMANTRQF-LBPRGKRZSA-N
XLogP2.75
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.14
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl (3S)-3-(3,4-difluorophenyl)-3-hydroxybutanoate
CID 94425144
ethyl 4-(3-bromo-4-fluorophenyl)-4-hydroxypentanoate
CID 66321896
diethyl 2-[2-(3-bromo-4-fluorophenyl)propan-2-yl]propanedioate
CID 170948751
ethyl 3-[4-(4-bromophenyl)phenyl]-3-hydroxybutanoate
CID 22718779
ethyl 3-(4-ethoxyphenyl)-3-hydroxybutanoate
CID 55071355
ethyl 2-(3-bromo-4-fluorophenyl)-2-(prop-2-ynylamino)propanoate
CID 62915549
ethyl 2-(3-bromo-4-fluorophenyl)-2-piperazin-1-ylpropanoate
CID 62915911
ethyl 3-(2,4-difluorophenyl)-3-hydroxybutanoate
CID 55071402
ethyl 3-(4-bromophenyl)-3-fluorobutanoate
CID 146012954
ethyl 2-(3,4-difluorophenyl)-2-hydroxypropanoate
CID 62215035
ethyl (2S)-2-(3,4-difluorophenyl)-2-hydroxypropanoate
CID 94376533
ethyl 3-(diethylamino)-3-(3,4-difluorophenyl)butanoate
CID 64540103

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-(3-bromo-4-fluorophenyl)-3-hydroxybutanoate?
The IUPAC name of ethyl (3S)-3-(3-bromo-4-fluorophenyl)-3-hydroxybutanoate (CID 94893895) is ethyl (3S)-3-(3-bromo-4-fluorophenyl)-3-hydroxybutanoate.
What is the SMILES notation for ethyl (3S)-3-(3-bromo-4-fluorophenyl)-3-hydroxybutanoate?
The canonical SMILES for ethyl (3S)-3-(3-bromo-4-fluorophenyl)-3-hydroxybutanoate is CCOC(=O)C[C@](C)(O)c1ccc(F)c(Br)c1.
What is the InChIKey of ethyl (3S)-3-(3-bromo-4-fluorophenyl)-3-hydroxybutanoate?
The InChIKey is PBWPOAOMANTRQF-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H14BrFO3/c1-3-17-11(15)7-12(2,16)8-4-5-10(14)9(13)6-8/h4-6,16H,3,7H2,1-2H3/t12-/m0/s1.
What are the key properties of ethyl (3S)-3-(3-bromo-4-fluorophenyl)-3-hydroxybutanoate?
ethyl (3S)-3-(3-bromo-4-fluorophenyl)-3-hydroxybutanoate has a molecular weight of 305.14 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-(3-bromo-4-fluorophenyl)-3-hydroxybutanoate is sourced from PubChem (CID 94893895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).