ethyl 3-(2,5-dimethylphenyl)-2,2-difluoro-3-hydroxypropanoate

C13H16F2O3 — CID 62398379

IUPACethyl 3-(2,5-dimethylphenyl)-2,2-difluoro-3-hydroxypropanoate
SMILESCCOC(=O)C(F)(F)C(O)c1cc(C)ccc1C
InChIInChI=1S/C13H16F2O3/c1-4-18-12(17)13(14,15)11(16)10-7-8(2)5-6-9(10)3/h5-7,11,16H,4H2,1-3H3
InChIKeyNFSGMUWOPHWLAH-UHFFFAOYSA-N
MW258.26 g/mol
LogP2.54
Rot. Bonds4

About ethyl 3-(2,5-dimethylphenyl)-2,2-difluoro-3-hydroxypropanoate

ethyl 3-(2,5-dimethylphenyl)-2,2-difluoro-3-hydroxypropanoate (PubChem CID 62398379) has the molecular formula C13H16F2O3 and a molecular weight of 258.26 g/mol. Its IUPAC name is ethyl 3-(2,5-dimethylphenyl)-2,2-difluoro-3-hydroxypropanoate.

Molecular Properties

Compound Nameethyl 3-(2,5-dimethylphenyl)-2,2-difluoro-3-hydroxypropanoate
PubChem CID62398379
Molecular FormulaC13H16F2O3
Molecular Weight258.26 g/mol
Exact Mass258.11
IUPAC Nameethyl 3-(2,5-dimethylphenyl)-2,2-difluoro-3-hydroxypropanoate
SMILESCCOC(=O)C(F)(F)C(O)c1cc(C)ccc1C
InChIInChI=1S/C13H16F2O3/c1-4-18-12(17)13(14,15)11(16)10-7-8(2)5-6-9(10)3/h5-7,11,16H,4H2,1-3H3
InChIKeyNFSGMUWOPHWLAH-UHFFFAOYSA-N
XLogP2.54
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 ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-(2,5-dimethylphenyl)-2-fluoroacetate
CID 79366785
ethyl (3R)-3-amino-2,2-difluoro-3-(2-fluoro-4-methylphenyl)propanoate
CID 171240303
1-(2,5-dimethylphenyl)-2,2-difluoropropan-1-ol
CID 20684551
ethyl (3R)-3-amino-3-(2-bromo-4-methylphenyl)-2,2-difluoropropanoate
CID 171240367
ethyl 2-(2,5-dimethylphenyl)-2-methylpropanoate
CID 62550626
ethyl 3-(5-bromo-2-methoxyphenyl)-2,2-difluoro-3-hydroxypropanoate
CID 62397967
ethyl 2-(2,5-dimethylphenyl)-3-hydroxypropanoate
CID 45097761
methyl 2-[(2,5-dimethylphenyl)-hydroxymethyl]butanoate
CID 62395439
ethyl 2,2-difluoro-3-hydroxy-3-[3-(trifluoromethyl)phenyl]propanoate
CID 60723433
ethyl 2,2-difluoro-3-hydroxy-3-[4-(trifluoromethylsulfanyl)phenyl]propanoate
CID 62396972
4-(2,5-dimethylphenyl)-4-hydroxybutanamide
CID 82112992
ethyl 3-(2,4-dimethylphenyl)-2,3-dihydroxypropanoate
CID 171865672

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2,5-dimethylphenyl)-2,2-difluoro-3-hydroxypropanoate?
The IUPAC name of ethyl 3-(2,5-dimethylphenyl)-2,2-difluoro-3-hydroxypropanoate (CID 62398379) is ethyl 3-(2,5-dimethylphenyl)-2,2-difluoro-3-hydroxypropanoate.
What is the SMILES notation for ethyl 3-(2,5-dimethylphenyl)-2,2-difluoro-3-hydroxypropanoate?
The canonical SMILES for ethyl 3-(2,5-dimethylphenyl)-2,2-difluoro-3-hydroxypropanoate is CCOC(=O)C(F)(F)C(O)c1cc(C)ccc1C.
What is the InChIKey of ethyl 3-(2,5-dimethylphenyl)-2,2-difluoro-3-hydroxypropanoate?
The InChIKey is NFSGMUWOPHWLAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2O3/c1-4-18-12(17)13(14,15)11(16)10-7-8(2)5-6-9(10)3/h5-7,11,16H,4H2,1-3H3.
What are the key properties of ethyl 3-(2,5-dimethylphenyl)-2,2-difluoro-3-hydroxypropanoate?
ethyl 3-(2,5-dimethylphenyl)-2,2-difluoro-3-hydroxypropanoate has a molecular weight of 258.26 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2,5-dimethylphenyl)-2,2-difluoro-3-hydroxypropanoate is sourced from PubChem (CID 62398379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).