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

C11H12F2O4 — CID 66453718

IUPACethyl 2,2-difluoro-2-[4-(hydroxymethyl)phenoxy]acetate
SMILESCCOC(=O)C(F)(F)Oc1ccc(CO)cc1
InChIInChI=1S/C11H12F2O4/c1-2-16-10(15)11(12,13)17-9-5-3-8(7-14)4-6-9/h3-6,14H,2,7H2,1H3
InChIKeyTUNUGMROXRQNIH-UHFFFAOYSA-N
MW246.21 g/mol
LogP1.71
Rot. Bonds5

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

ethyl 2,2-difluoro-2-[4-(hydroxymethyl)phenoxy]acetate (PubChem CID 66453718) has the molecular formula C11H12F2O4 and a molecular weight of 246.21 g/mol. Its IUPAC name is ethyl 2,2-difluoro-2-[4-(hydroxymethyl)phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2,2-difluoro-2-[4-(hydroxymethyl)phenoxy]acetate
PubChem CID66453718
Molecular FormulaC11H12F2O4
Molecular Weight246.21 g/mol
Exact Mass246.07
IUPAC Nameethyl 2,2-difluoro-2-[4-(hydroxymethyl)phenoxy]acetate
SMILESCCOC(=O)C(F)(F)Oc1ccc(CO)cc1
InChIInChI=1S/C11H12F2O4/c1-2-16-10(15)11(12,13)17-9-5-3-8(7-14)4-6-9/h3-6,14H,2,7H2,1H3
InChIKeyTUNUGMROXRQNIH-UHFFFAOYSA-N
XLogP1.71
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.21
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2,2-difluoro-2-(4-propylphenoxy)acetate
CID 66453939
ethyl 2-(4-butylphenoxy)-2,2-difluoroacetate
CID 113322624
ethyl 2,2-difluoro-2-(4-propoxyphenoxy)acetate
CID 66452413
ethyl 2-(4-chloro-3-fluorophenoxy)-2,2-difluoroacetate
CID 82717095
ethyl 2-(1,3-benzodioxol-5-yloxy)-2,2-difluoroacetate
CID 66452196
2,2-difluoro-2-[4-(3,4,5-trifluorophenyl)phenoxy]acetaldehyde;ethyl 2,2-difluoro-2-[4-(3,4,5-trifluorophenyl)phenoxy]acetate
CID 157338042
ethyl 3,3,3-trifluoro-2-(4-methoxyphenoxy)-2-(trifluoromethyl)propanoate
CID 13384242
ethyl 3,3,3-trifluoro-2-(4-fluorophenoxy)-2-(trifluoromethyl)propanoate
CID 13384233
ethyl 2-[4-(bromomethyl)phenoxy]-2-methylpropanoate;ethyl 2-bromo-2-methylpropanoate;ethyl 2-[4-(hydroxymethyl)phenoxy]-2-methylpropanoate;4-(hydroxymethyl)phenol;molecular hydrogen;tetrabromomethane
CID 157217527
ethyl 2,2-difluoro-2-(4-methoxy-3-nitrophenoxy)acetate
CID 103201519
ethyl (3S)-3-amino-2,2-difluoro-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate
CID 171251286
ethyl 2-[4-(2-amino-2-oxoethyl)phenoxy]-2-methylpropanoate
CID 156541205

Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-difluoro-2-[4-(hydroxymethyl)phenoxy]acetate?
The IUPAC name of ethyl 2,2-difluoro-2-[4-(hydroxymethyl)phenoxy]acetate (CID 66453718) is ethyl 2,2-difluoro-2-[4-(hydroxymethyl)phenoxy]acetate.
What is the SMILES notation for ethyl 2,2-difluoro-2-[4-(hydroxymethyl)phenoxy]acetate?
The canonical SMILES for ethyl 2,2-difluoro-2-[4-(hydroxymethyl)phenoxy]acetate is CCOC(=O)C(F)(F)Oc1ccc(CO)cc1.
What is the InChIKey of ethyl 2,2-difluoro-2-[4-(hydroxymethyl)phenoxy]acetate?
The InChIKey is TUNUGMROXRQNIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2O4/c1-2-16-10(15)11(12,13)17-9-5-3-8(7-14)4-6-9/h3-6,14H,2,7H2,1H3.
What are the key properties of ethyl 2,2-difluoro-2-[4-(hydroxymethyl)phenoxy]acetate?
ethyl 2,2-difluoro-2-[4-(hydroxymethyl)phenoxy]acetate has a molecular weight of 246.21 g/mol, XLogP of 1.71, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-difluoro-2-[4-(hydroxymethyl)phenoxy]acetate is sourced from PubChem (CID 66453718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).