ethyl (3S)-3-(4-chlorophenyl)-2-fluoro-3-hydroxybutanoate

C12H14ClFO3 — CID 134965292

IUPACethyl (3S)-3-(4-chlorophenyl)-2-fluoro-3-hydroxybutanoate
SMILESCCOC(=O)C(F)[C@@](C)(O)c1ccc(Cl)cc1
InChIInChI=1S/C12H14ClFO3/c1-3-17-11(15)10(14)12(2,16)8-4-6-9(13)7-5-8/h4-7,10,16H,3H2,1-2H3/t10?,12-/m0/s1
InChIKeyVYAXXIRLBSSZFQ-KFJBMODSSA-N
MW260.69 g/mol
LogP2.45
Rot. Bonds4

About ethyl (3S)-3-(4-chlorophenyl)-2-fluoro-3-hydroxybutanoate

ethyl (3S)-3-(4-chlorophenyl)-2-fluoro-3-hydroxybutanoate (PubChem CID 134965292) has the molecular formula C12H14ClFO3 and a molecular weight of 260.69 g/mol. Its IUPAC name is ethyl (3S)-3-(4-chlorophenyl)-2-fluoro-3-hydroxybutanoate.

Molecular Properties

Compound Nameethyl (3S)-3-(4-chlorophenyl)-2-fluoro-3-hydroxybutanoate
PubChem CID134965292
Molecular FormulaC12H14ClFO3
Molecular Weight260.69 g/mol
Exact Mass260.06
IUPAC Nameethyl (3S)-3-(4-chlorophenyl)-2-fluoro-3-hydroxybutanoate
SMILESCCOC(=O)C(F)[C@@](C)(O)c1ccc(Cl)cc1
InChIInChI=1S/C12H14ClFO3/c1-3-17-11(15)10(14)12(2,16)8-4-6-9(13)7-5-8/h4-7,10,16H,3H2,1-2H3/t10?,12-/m0/s1
InChIKeyVYAXXIRLBSSZFQ-KFJBMODSSA-N
XLogP2.45
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.69
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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Ethyl 3-(4-chlorophenyl)-3-hydroxybutanoate
CID 89439
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Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-(4-chlorophenyl)-2-fluoro-3-hydroxybutanoate?
The IUPAC name of ethyl (3S)-3-(4-chlorophenyl)-2-fluoro-3-hydroxybutanoate (CID 134965292) is ethyl (3S)-3-(4-chlorophenyl)-2-fluoro-3-hydroxybutanoate.
What is the SMILES notation for ethyl (3S)-3-(4-chlorophenyl)-2-fluoro-3-hydroxybutanoate?
The canonical SMILES for ethyl (3S)-3-(4-chlorophenyl)-2-fluoro-3-hydroxybutanoate is CCOC(=O)C(F)[C@@](C)(O)c1ccc(Cl)cc1.
What is the InChIKey of ethyl (3S)-3-(4-chlorophenyl)-2-fluoro-3-hydroxybutanoate?
The InChIKey is VYAXXIRLBSSZFQ-KFJBMODSSA-N. The full InChI is InChI=1S/C12H14ClFO3/c1-3-17-11(15)10(14)12(2,16)8-4-6-9(13)7-5-8/h4-7,10,16H,3H2,1-2H3/t10?,12-/m0/s1.
What are the key properties of ethyl (3S)-3-(4-chlorophenyl)-2-fluoro-3-hydroxybutanoate?
ethyl (3S)-3-(4-chlorophenyl)-2-fluoro-3-hydroxybutanoate has a molecular weight of 260.69 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-(4-chlorophenyl)-2-fluoro-3-hydroxybutanoate is sourced from PubChem (CID 134965292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).