ethyl 2-cyano-3-fluoro-2-hydroxy-3-phenylpropanoate

C12H12FNO3 — CID 11139141

IUPACethyl 2-cyano-3-fluoro-2-hydroxy-3-phenylpropanoate
SMILESCCOC(=O)C(O)(C#N)C(F)c1ccccc1
InChIInChI=1S/C12H12FNO3/c1-2-17-11(15)12(16,8-14)10(13)9-6-4-3-5-7-9/h3-7,10,16H,2H2,1H3
InChIKeyDFSFJOZUGZLKIE-UHFFFAOYSA-N
MW237.23 g/mol
LogP1.51
Rot. Bonds4

About ethyl 2-cyano-3-fluoro-2-hydroxy-3-phenylpropanoate

ethyl 2-cyano-3-fluoro-2-hydroxy-3-phenylpropanoate (PubChem CID 11139141) has the molecular formula C12H12FNO3 and a molecular weight of 237.23 g/mol. Its IUPAC name is ethyl 2-cyano-3-fluoro-2-hydroxy-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl 2-cyano-3-fluoro-2-hydroxy-3-phenylpropanoate
PubChem CID11139141
Molecular FormulaC12H12FNO3
Molecular Weight237.23 g/mol
Exact Mass237.08
IUPAC Nameethyl 2-cyano-3-fluoro-2-hydroxy-3-phenylpropanoate
SMILESCCOC(=O)C(O)(C#N)C(F)c1ccccc1
InChIInChI=1S/C12H12FNO3/c1-2-17-11(15)12(16,8-14)10(13)9-6-4-3-5-7-9/h3-7,10,16H,2H2,1H3
InChIKeyDFSFJOZUGZLKIE-UHFFFAOYSA-N
XLogP1.51
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.23
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanohydrins', 'substructure': 'N/A'}

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Related Compounds

methyl 2-cyano-3-fluoro-2-hydroxy-3-phenylpropanoate
CID 15648556
ethyl 3-cyano-2-hydroxy-2-phenylbut-3-enoate
CID 3640925
1-O-ethyl 4-O-methyl 2-cyano-2-methyl-3-phenylbutanedioate
CID 102442872
ethyl (2S,3S)-2-bromo-2-fluoro-3-hydroxy-3-phenylpropanoate
CID 101158378
ethyl 2-hydroxy-2-methyl-3-phenylpent-4-enoate
CID 11107268
ethyl 2-cyano-2-hydroxy-4-phenylbutanoate
CID 139254749
ethyl (2S)-4-cyano-2-phenylbutanoate
CID 95479648
ethyl 2-benzhydrylsulfanyl-2,2-difluoroacetate
CID 59639402
ethyl 2-benzyl-2-cyano-3-(4-fluorophenyl)propanoate
CID 175273324
ethyl 2,2-difluoro-5-oxo-4,5-diphenylpentanoate
CID 164684537
ethyl 3,3,3-trifluoro-2-phenylpropanoate
CID 10399031
ethyl (2R,3R)-2-fluoro-3-phenylbutanoate
CID 102075316

Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-3-fluoro-2-hydroxy-3-phenylpropanoate?
The IUPAC name of ethyl 2-cyano-3-fluoro-2-hydroxy-3-phenylpropanoate (CID 11139141) is ethyl 2-cyano-3-fluoro-2-hydroxy-3-phenylpropanoate.
What is the SMILES notation for ethyl 2-cyano-3-fluoro-2-hydroxy-3-phenylpropanoate?
The canonical SMILES for ethyl 2-cyano-3-fluoro-2-hydroxy-3-phenylpropanoate is CCOC(=O)C(O)(C#N)C(F)c1ccccc1.
What is the InChIKey of ethyl 2-cyano-3-fluoro-2-hydroxy-3-phenylpropanoate?
The InChIKey is DFSFJOZUGZLKIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FNO3/c1-2-17-11(15)12(16,8-14)10(13)9-6-4-3-5-7-9/h3-7,10,16H,2H2,1H3.
What are the key properties of ethyl 2-cyano-3-fluoro-2-hydroxy-3-phenylpropanoate?
ethyl 2-cyano-3-fluoro-2-hydroxy-3-phenylpropanoate has a molecular weight of 237.23 g/mol, XLogP of 1.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-3-fluoro-2-hydroxy-3-phenylpropanoate is sourced from PubChem (CID 11139141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).