ethyl 3-(2-bromophenyl)-2-fluoro-3-hydroxybutanoate

C12H14BrFO3 — CID 79366646

IUPACethyl 3-(2-bromophenyl)-2-fluoro-3-hydroxybutanoate
SMILESCCOC(=O)C(F)C(C)(O)c1ccccc1Br
InChIInChI=1S/C12H14BrFO3/c1-3-17-11(15)10(14)12(2,16)8-6-4-5-7-9(8)13/h4-7,10,16H,3H2,1-2H3
InChIKeyTZXFSRCVOQHIRB-UHFFFAOYSA-N
MW305.14 g/mol
LogP2.56
Rot. Bonds4

About ethyl 3-(2-bromophenyl)-2-fluoro-3-hydroxybutanoate

ethyl 3-(2-bromophenyl)-2-fluoro-3-hydroxybutanoate (PubChem CID 79366646) has the molecular formula C12H14BrFO3 and a molecular weight of 305.14 g/mol. Its IUPAC name is ethyl 3-(2-bromophenyl)-2-fluoro-3-hydroxybutanoate.

Molecular Properties

Compound Nameethyl 3-(2-bromophenyl)-2-fluoro-3-hydroxybutanoate
PubChem CID79366646
Molecular FormulaC12H14BrFO3
Molecular Weight305.14 g/mol
Exact Mass304.01
IUPAC Nameethyl 3-(2-bromophenyl)-2-fluoro-3-hydroxybutanoate
SMILESCCOC(=O)C(F)C(C)(O)c1ccccc1Br
InChIInChI=1S/C12H14BrFO3/c1-3-17-11(15)10(14)12(2,16)8-6-4-5-7-9(8)13/h4-7,10,16H,3H2,1-2H3
InChIKeyTZXFSRCVOQHIRB-UHFFFAOYSA-N
XLogP2.56
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 ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 3-(2-bromophenyl)-3-hydroxy-2,2-dimethylbutanoate
CID 62396991
ethyl 2-fluoro-3-(4-fluorophenyl)-3-hydroxybutanoate
CID 79366999
ethyl 2-fluoro-3-(3-fluorophenyl)-3-hydroxybutanoate
CID 79367020
ethyl 3-(2-bromophenyl)-3-hydroxy-3-phenylpropanoate
CID 102412333
ethyl (2R,3S)-2-bromo-3-hydroxy-3-phenylbutanoate
CID 11500207
3-(2-ethoxyphenyl)-2-fluoro-3-hydroxybutanoic acid
CID 79367358
ethyl 3-(2,4-dichloro-5-fluorophenyl)-2-fluoro-3-hydroxybutanoate
CID 79366289
ethyl 2-(2-bromoanilino)-4-methoxy-4-methylpentanoate
CID 106675965
ethyl (2S)-2-fluoro-3-hydroxy-3-methylbutanoate
CID 124511842
ethyl (3S)-3-amino-3-(2-bromophenyl)-2-fluoropropanoate;hydrochloride
CID 171245544
ethyl 2-[1-(2-ethoxyphenyl)-1-hydroxyethyl]pentanoate
CID 83039272
ethyl 3-benzyl-2-fluoro-3-hydroxypentanoate
CID 79366919

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-bromophenyl)-2-fluoro-3-hydroxybutanoate?
The IUPAC name of ethyl 3-(2-bromophenyl)-2-fluoro-3-hydroxybutanoate (CID 79366646) is ethyl 3-(2-bromophenyl)-2-fluoro-3-hydroxybutanoate.
What is the SMILES notation for ethyl 3-(2-bromophenyl)-2-fluoro-3-hydroxybutanoate?
The canonical SMILES for ethyl 3-(2-bromophenyl)-2-fluoro-3-hydroxybutanoate is CCOC(=O)C(F)C(C)(O)c1ccccc1Br.
What is the InChIKey of ethyl 3-(2-bromophenyl)-2-fluoro-3-hydroxybutanoate?
The InChIKey is TZXFSRCVOQHIRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrFO3/c1-3-17-11(15)10(14)12(2,16)8-6-4-5-7-9(8)13/h4-7,10,16H,3H2,1-2H3.
What are the key properties of ethyl 3-(2-bromophenyl)-2-fluoro-3-hydroxybutanoate?
ethyl 3-(2-bromophenyl)-2-fluoro-3-hydroxybutanoate has a molecular weight of 305.14 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-bromophenyl)-2-fluoro-3-hydroxybutanoate is sourced from PubChem (CID 79366646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).