ethyl 2,2-difluoro-3-hydroxy-3-(3-methylphenyl)butanoate

C13H16F2O3 — CID 55071366

IUPACethyl 2,2-difluoro-3-hydroxy-3-(3-methylphenyl)butanoate
SMILESCCOC(=O)C(F)(F)C(C)(O)c1cccc(C)c1
InChIInChI=1S/C13H16F2O3/c1-4-18-11(16)13(14,15)12(3,17)10-7-5-6-9(2)8-10/h5-8,17H,4H2,1-3H3
InChIKeyPRKUSMBOFIKBNA-UHFFFAOYSA-N
MW258.26 g/mol
LogP2.40
Rot. Bonds4

About ethyl 2,2-difluoro-3-hydroxy-3-(3-methylphenyl)butanoate

ethyl 2,2-difluoro-3-hydroxy-3-(3-methylphenyl)butanoate (PubChem CID 55071366) has the molecular formula C13H16F2O3 and a molecular weight of 258.26 g/mol. Its IUPAC name is ethyl 2,2-difluoro-3-hydroxy-3-(3-methylphenyl)butanoate.

Molecular Properties

Compound Nameethyl 2,2-difluoro-3-hydroxy-3-(3-methylphenyl)butanoate
PubChem CID55071366
Molecular FormulaC13H16F2O3
Molecular Weight258.26 g/mol
Exact Mass258.11
IUPAC Nameethyl 2,2-difluoro-3-hydroxy-3-(3-methylphenyl)butanoate
SMILESCCOC(=O)C(F)(F)C(C)(O)c1cccc(C)c1
InChIInChI=1S/C13H16F2O3/c1-4-18-11(16)13(14,15)12(3,17)10-7-5-6-9(2)8-10/h5-8,17H,4H2,1-3H3
InChIKeyPRKUSMBOFIKBNA-UHFFFAOYSA-N
XLogP2.40
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.26
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 3-(4-bromophenyl)-2,2-difluoro-3-hydroxybutanoate
CID 62397381
ethyl 2,2-difluoro-3-hydroxy-3-pyridin-4-ylbutanoate
CID 62397575
ethyl 2-(ethylamino)-2-(3-methylphenyl)propanoate
CID 61309873
ethyl 2,2-difluoro-3-hydroxy-3-(4-methoxyphenyl)butanoate
CID 10945637
ethyl 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2-difluoro-3-hydroxybutanoate
CID 62396774
ethyl 4-hydroxy-2-methyl-2-(3-methylphenyl)butanoate
CID 117049965
ethyl 2-methyl-2-(3-methylphenyl)-3-phenylpropanoate
CID 57419846
ethyl 5-amino-2-methyl-2-(3-methylphenyl)pentanoate
CID 117049798
ethyl 3-(2-ethoxyphenyl)-2,2-difluoro-3-hydroxybutanoate
CID 62397772
ethyl 3-cyano-2-methyl-2-(3-methylphenyl)propanoate
CID 117049503
methyl (2R)-2-hydroxy-2-(3-methylphenyl)propanoate
CID 56926601
ethyl 3-hydroxy-2,2-dimethyl-3-(3-methylphenyl)propanoate
CID 55071318

Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-difluoro-3-hydroxy-3-(3-methylphenyl)butanoate?
The IUPAC name of ethyl 2,2-difluoro-3-hydroxy-3-(3-methylphenyl)butanoate (CID 55071366) is ethyl 2,2-difluoro-3-hydroxy-3-(3-methylphenyl)butanoate.
What is the SMILES notation for ethyl 2,2-difluoro-3-hydroxy-3-(3-methylphenyl)butanoate?
The canonical SMILES for ethyl 2,2-difluoro-3-hydroxy-3-(3-methylphenyl)butanoate is CCOC(=O)C(F)(F)C(C)(O)c1cccc(C)c1.
What is the InChIKey of ethyl 2,2-difluoro-3-hydroxy-3-(3-methylphenyl)butanoate?
The InChIKey is PRKUSMBOFIKBNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2O3/c1-4-18-11(16)13(14,15)12(3,17)10-7-5-6-9(2)8-10/h5-8,17H,4H2,1-3H3.
What are the key properties of ethyl 2,2-difluoro-3-hydroxy-3-(3-methylphenyl)butanoate?
ethyl 2,2-difluoro-3-hydroxy-3-(3-methylphenyl)butanoate has a molecular weight of 258.26 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-difluoro-3-hydroxy-3-(3-methylphenyl)butanoate is sourced from PubChem (CID 55071366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).