ethyl 2-[(2,6-difluorophenyl)-hydroxymethyl]-3-methylbutanoate

C14H18F2O3 — CID 62398794

IUPACethyl 2-[(2,6-difluorophenyl)-hydroxymethyl]-3-methylbutanoate
SMILESCCOC(=O)C(C(C)C)C(O)c1c(F)cccc1F
InChIInChI=1S/C14H18F2O3/c1-4-19-14(18)11(8(2)3)13(17)12-9(15)6-5-7-10(12)16/h5-8,11,13,17H,4H2,1-3H3
InChIKeyCNAHRLKDOKXUNJ-UHFFFAOYSA-N
MW272.29 g/mol
LogP2.83
Rot. Bonds5

About ethyl 2-[(2,6-difluorophenyl)-hydroxymethyl]-3-methylbutanoate

ethyl 2-[(2,6-difluorophenyl)-hydroxymethyl]-3-methylbutanoate (PubChem CID 62398794) has the molecular formula C14H18F2O3 and a molecular weight of 272.29 g/mol. Its IUPAC name is ethyl 2-[(2,6-difluorophenyl)-hydroxymethyl]-3-methylbutanoate.

Molecular Properties

Compound Nameethyl 2-[(2,6-difluorophenyl)-hydroxymethyl]-3-methylbutanoate
PubChem CID62398794
Molecular FormulaC14H18F2O3
Molecular Weight272.29 g/mol
Exact Mass272.12
IUPAC Nameethyl 2-[(2,6-difluorophenyl)-hydroxymethyl]-3-methylbutanoate
SMILESCCOC(=O)C(C(C)C)C(O)c1c(F)cccc1F
InChIInChI=1S/C14H18F2O3/c1-4-19-14(18)11(8(2)3)13(17)12-9(15)6-5-7-10(12)16/h5-8,11,13,17H,4H2,1-3H3
InChIKeyCNAHRLKDOKXUNJ-UHFFFAOYSA-N
XLogP2.83
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.29
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze ethyl 2-[(2,6-difluorophenyl)-hydroxymethyl]-3-methylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-[(3-chlorophenyl)-hydroxymethyl]-3-methylbutanoate
CID 62396786
ethyl 2-[3-fluoro-2-(1-fluoroethyl)phenyl]-2-hydroxyacetate
CID 117362052
ethyl 2-[hydroxy-(4-propan-2-ylphenyl)methyl]-3-methylbutanoate
CID 62398184
ethyl 2-[1-(2,6-difluorophenyl)ethylamino]propanoate
CID 54960329
ethyl 2-[(4-tert-butylphenyl)-hydroxymethyl]-3-methylbutanoate
CID 62399198
ethyl 3-[2-(difluoromethoxy)-6-fluorophenyl]-2,3-dihydroxypropanoate
CID 171866686
ethyl 2-[(2,3-dimethoxyphenyl)-hydroxymethyl]-3-methylbutanoate
CID 62397786
ethyl 3-amino-3-(2,6-difluorophenyl)propanoate
CID 43147915
(1R,2S)-2-amino-1-(2,6-difluorophenyl)propan-1-ol
CID 28743561
ethyl 2-[(2-bromo-5-chlorophenyl)-hydroxymethyl]-3-methylbutanoate
CID 66155697
ethyl 4-[3-fluoro-2-(1-hydroxyethyl)phenyl]piperazine-1-carboxylate
CID 107877235
1-(2,6-difluorophenyl)ethanol
CID 5012075

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2,6-difluorophenyl)-hydroxymethyl]-3-methylbutanoate?
The IUPAC name of ethyl 2-[(2,6-difluorophenyl)-hydroxymethyl]-3-methylbutanoate (CID 62398794) is ethyl 2-[(2,6-difluorophenyl)-hydroxymethyl]-3-methylbutanoate.
What is the SMILES notation for ethyl 2-[(2,6-difluorophenyl)-hydroxymethyl]-3-methylbutanoate?
The canonical SMILES for ethyl 2-[(2,6-difluorophenyl)-hydroxymethyl]-3-methylbutanoate is CCOC(=O)C(C(C)C)C(O)c1c(F)cccc1F.
What is the InChIKey of ethyl 2-[(2,6-difluorophenyl)-hydroxymethyl]-3-methylbutanoate?
The InChIKey is CNAHRLKDOKXUNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F2O3/c1-4-19-14(18)11(8(2)3)13(17)12-9(15)6-5-7-10(12)16/h5-8,11,13,17H,4H2,1-3H3.
What are the key properties of ethyl 2-[(2,6-difluorophenyl)-hydroxymethyl]-3-methylbutanoate?
ethyl 2-[(2,6-difluorophenyl)-hydroxymethyl]-3-methylbutanoate has a molecular weight of 272.29 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2,6-difluorophenyl)-hydroxymethyl]-3-methylbutanoate is sourced from PubChem (CID 62398794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).