ethyl (3S)-2,2-difluoro-3-hydroxy-3-phenylbutanoate

C12H14F2O3 — CID 93233770

IUPACethyl (3S)-2,2-difluoro-3-hydroxy-3-phenylbutanoate
SMILESCCOC(=O)C(F)(F)[C@@](C)(O)c1ccccc1
InChIInChI=1S/C12H14F2O3/c1-3-17-10(15)12(13,14)11(2,16)9-7-5-4-6-8-9/h4-8,16H,3H2,1-2H3/t11-/m0/s1
InChIKeyILFQGBWKIKNCCJ-NSHDSACASA-N
MW244.24 g/mol
LogP2.09
Rot. Bonds4

About ethyl (3S)-2,2-difluoro-3-hydroxy-3-phenylbutanoate

ethyl (3S)-2,2-difluoro-3-hydroxy-3-phenylbutanoate (PubChem CID 93233770) has the molecular formula C12H14F2O3 and a molecular weight of 244.24 g/mol. Its IUPAC name is ethyl (3S)-2,2-difluoro-3-hydroxy-3-phenylbutanoate.

Molecular Properties

Compound Nameethyl (3S)-2,2-difluoro-3-hydroxy-3-phenylbutanoate
PubChem CID93233770
Molecular FormulaC12H14F2O3
Molecular Weight244.24 g/mol
Exact Mass244.09
IUPAC Nameethyl (3S)-2,2-difluoro-3-hydroxy-3-phenylbutanoate
SMILESCCOC(=O)C(F)(F)[C@@](C)(O)c1ccccc1
InChIInChI=1S/C12H14F2O3/c1-3-17-10(15)12(13,14)11(2,16)9-7-5-4-6-8-9/h4-8,16H,3H2,1-2H3/t11-/m0/s1
InChIKeyILFQGBWKIKNCCJ-NSHDSACASA-N
XLogP2.09
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.24
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-2,2-difluoro-3-hydroxy-3-phenylbutanoate?
The IUPAC name of ethyl (3S)-2,2-difluoro-3-hydroxy-3-phenylbutanoate (CID 93233770) is ethyl (3S)-2,2-difluoro-3-hydroxy-3-phenylbutanoate.
What is the SMILES notation for ethyl (3S)-2,2-difluoro-3-hydroxy-3-phenylbutanoate?
The canonical SMILES for ethyl (3S)-2,2-difluoro-3-hydroxy-3-phenylbutanoate is CCOC(=O)C(F)(F)[C@@](C)(O)c1ccccc1.
What is the InChIKey of ethyl (3S)-2,2-difluoro-3-hydroxy-3-phenylbutanoate?
The InChIKey is ILFQGBWKIKNCCJ-NSHDSACASA-N. The full InChI is InChI=1S/C12H14F2O3/c1-3-17-10(15)12(13,14)11(2,16)9-7-5-4-6-8-9/h4-8,16H,3H2,1-2H3/t11-/m0/s1.
What are the key properties of ethyl (3S)-2,2-difluoro-3-hydroxy-3-phenylbutanoate?
ethyl (3S)-2,2-difluoro-3-hydroxy-3-phenylbutanoate has a molecular weight of 244.24 g/mol, XLogP of 2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-2,2-difluoro-3-hydroxy-3-phenylbutanoate is sourced from PubChem (CID 93233770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).