ethyl 2,2-difluoro-2-[2-(hydroxymethyl)-4,6-dimethylphenyl]acetate

C13H16F2O3 — CID 58660522

IUPACethyl 2,2-difluoro-2-[2-(hydroxymethyl)-4,6-dimethylphenyl]acetate
SMILESCCOC(=O)C(F)(F)c1c(C)cc(C)cc1CO
InChIInChI=1S/C13H16F2O3/c1-4-18-12(17)13(14,15)11-9(3)5-8(2)6-10(11)7-16/h5-6,16H,4,7H2,1-3H3
InChIKeyIZNGOLLDTPLNAU-UHFFFAOYSA-N
MW258.26 g/mol
LogP2.45
Rot. Bonds4

About ethyl 2,2-difluoro-2-[2-(hydroxymethyl)-4,6-dimethylphenyl]acetate

ethyl 2,2-difluoro-2-[2-(hydroxymethyl)-4,6-dimethylphenyl]acetate (PubChem CID 58660522) has the molecular formula C13H16F2O3 and a molecular weight of 258.26 g/mol. Its IUPAC name is ethyl 2,2-difluoro-2-[2-(hydroxymethyl)-4,6-dimethylphenyl]acetate.

Molecular Properties

Compound Nameethyl 2,2-difluoro-2-[2-(hydroxymethyl)-4,6-dimethylphenyl]acetate
PubChem CID58660522
Molecular FormulaC13H16F2O3
Molecular Weight258.26 g/mol
Exact Mass258.11
IUPAC Nameethyl 2,2-difluoro-2-[2-(hydroxymethyl)-4,6-dimethylphenyl]acetate
SMILESCCOC(=O)C(F)(F)c1c(C)cc(C)cc1CO
InChIInChI=1S/C13H16F2O3/c1-4-18-12(17)13(14,15)11-9(3)5-8(2)6-10(11)7-16/h5-6,16H,4,7H2,1-3H3
InChIKeyIZNGOLLDTPLNAU-UHFFFAOYSA-N
XLogP2.45
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 ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-[2,4-dimethyl-6-(phosphanyloxymethyl)phenyl]-2,2-difluoroacetate
CID 58660615
[3,5-dimethyl-2-(trifluoromethyl)phenyl]methanol
CID 171016775
ethyl 2,2-difluoro-2-(2,4,5-trimethylphenyl)acetate
CID 64985126
ethyl 2-(propan-2-ylamino)-2-(2,4,6-trimethylphenyl)propanoate
CID 60787163
3,3-difluoro-3-(2,4,6-trimethylphenyl)propanoic acid
CID 116838349
ethyl 2,2-difluoro-2-(2-fluoro-4-methylphenyl)acetate
CID 141413645
ethyl 2-[4-[4-(2-ethoxy-1,1-difluoro-2-oxoethyl)phenyl]phenyl]-2,2-difluoroacetate
CID 58543748
1-O-ethyl 4-O-methyl 2,2,3,3-tetrafluorobutanedioate
CID 15889497
ethyl 2,2-difluoro-2-[6-methyl-4-(4-methylphenyl)-2-oxochromen-3-yl]acetate
CID 122218940
ethyl 3-(2,5-dimethylphenyl)-2,2-difluoro-3-hydroxypropanoate
CID 62398379
diethyl 2-[(2,5-dimethylphenyl)methyl]-2-methylpropanedioate
CID 103972624
ethyl 2-(4-bromothiophen-2-yl)-2,2-difluoroacetate
CID 166132555

Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-difluoro-2-[2-(hydroxymethyl)-4,6-dimethylphenyl]acetate?
The IUPAC name of ethyl 2,2-difluoro-2-[2-(hydroxymethyl)-4,6-dimethylphenyl]acetate (CID 58660522) is ethyl 2,2-difluoro-2-[2-(hydroxymethyl)-4,6-dimethylphenyl]acetate.
What is the SMILES notation for ethyl 2,2-difluoro-2-[2-(hydroxymethyl)-4,6-dimethylphenyl]acetate?
The canonical SMILES for ethyl 2,2-difluoro-2-[2-(hydroxymethyl)-4,6-dimethylphenyl]acetate is CCOC(=O)C(F)(F)c1c(C)cc(C)cc1CO.
What is the InChIKey of ethyl 2,2-difluoro-2-[2-(hydroxymethyl)-4,6-dimethylphenyl]acetate?
The InChIKey is IZNGOLLDTPLNAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2O3/c1-4-18-12(17)13(14,15)11-9(3)5-8(2)6-10(11)7-16/h5-6,16H,4,7H2,1-3H3.
What are the key properties of ethyl 2,2-difluoro-2-[2-(hydroxymethyl)-4,6-dimethylphenyl]acetate?
ethyl 2,2-difluoro-2-[2-(hydroxymethyl)-4,6-dimethylphenyl]acetate has a molecular weight of 258.26 g/mol, XLogP of 2.45, 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-2-[2-(hydroxymethyl)-4,6-dimethylphenyl]acetate is sourced from PubChem (CID 58660522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).