ethyl 2,2-difluoro-3-(4-fluorophenyl)-3-hydroxypropanoate

C11H11F3O3 — CID 11230397

IUPACethyl 2,2-difluoro-3-(4-fluorophenyl)-3-hydroxypropanoate
SMILESCCOC(=O)C(F)(F)C(O)c1ccc(F)cc1
InChIInChI=1S/C11H11F3O3/c1-2-17-10(16)11(13,14)9(15)7-3-5-8(12)6-4-7/h3-6,9,15H,2H2,1H3
InChIKeyRDPNAVYCIBHZJK-UHFFFAOYSA-N
MW248.20 g/mol
LogP2.06
Rot. Bonds4

About ethyl 2,2-difluoro-3-(4-fluorophenyl)-3-hydroxypropanoate

ethyl 2,2-difluoro-3-(4-fluorophenyl)-3-hydroxypropanoate (PubChem CID 11230397) has the molecular formula C11H11F3O3 and a molecular weight of 248.20 g/mol. Its IUPAC name is ethyl 2,2-difluoro-3-(4-fluorophenyl)-3-hydroxypropanoate.

Molecular Properties

Compound Nameethyl 2,2-difluoro-3-(4-fluorophenyl)-3-hydroxypropanoate
PubChem CID11230397
Molecular FormulaC11H11F3O3
Molecular Weight248.20 g/mol
Exact Mass248.07
IUPAC Nameethyl 2,2-difluoro-3-(4-fluorophenyl)-3-hydroxypropanoate
SMILESCCOC(=O)C(F)(F)C(O)c1ccc(F)cc1
InChIInChI=1S/C11H11F3O3/c1-2-17-10(16)11(13,14)9(15)7-3-5-8(12)6-4-7/h3-6,9,15H,2H2,1H3
InChIKeyRDPNAVYCIBHZJK-UHFFFAOYSA-N
XLogP2.06
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.20
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Ethyl mandelate
CID 13050
(+-)-Methyl mandelate
CID 78066
Ethyl 3-phenylhydracrylate, (+-)-
CID 99818
4-Fluoromandelic acid
CID 98068
2,3-Dihydroxy-3-phenylpropanoic acid
CID 265740
3-Hydroxy-3-phenylpropanoic acid
CID 92959
Methyl 3-hydroxy-3-phenylpropanoate
CID 347841
4,4,4-Trifluoro-3-hydroxy-3-phenylbutanoic acid
CID 3879446
methyl (2S)-2-hydroxy-2-phenylacetate
CID 643570
Ethyl 3-phenylhydracrylate, (S)-
CID 853697
2-Fluoro-DL-mandelic Acid
CID 2783169
(2R,3R)-3-hydroxy-2-methyl-3-phenylpropanoic acid
CID 10976082

Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-difluoro-3-(4-fluorophenyl)-3-hydroxypropanoate?
The IUPAC name of ethyl 2,2-difluoro-3-(4-fluorophenyl)-3-hydroxypropanoate (CID 11230397) is ethyl 2,2-difluoro-3-(4-fluorophenyl)-3-hydroxypropanoate.
What is the SMILES notation for ethyl 2,2-difluoro-3-(4-fluorophenyl)-3-hydroxypropanoate?
The canonical SMILES for ethyl 2,2-difluoro-3-(4-fluorophenyl)-3-hydroxypropanoate is CCOC(=O)C(F)(F)C(O)c1ccc(F)cc1.
What is the InChIKey of ethyl 2,2-difluoro-3-(4-fluorophenyl)-3-hydroxypropanoate?
The InChIKey is RDPNAVYCIBHZJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3O3/c1-2-17-10(16)11(13,14)9(15)7-3-5-8(12)6-4-7/h3-6,9,15H,2H2,1H3.
What are the key properties of ethyl 2,2-difluoro-3-(4-fluorophenyl)-3-hydroxypropanoate?
ethyl 2,2-difluoro-3-(4-fluorophenyl)-3-hydroxypropanoate has a molecular weight of 248.20 g/mol, XLogP of 2.06, 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-(4-fluorophenyl)-3-hydroxypropanoate is sourced from PubChem (CID 11230397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).