ethyl 3-(2,6-difluorophenyl)-3-hydroxy-2-propan-2-ylbutanoate

C15H20F2O3 — CID 62397972

IUPACethyl 3-(2,6-difluorophenyl)-3-hydroxy-2-propan-2-ylbutanoate
SMILESCCOC(=O)C(C(C)C)C(C)(O)c1c(F)cccc1F
InChIInChI=1S/C15H20F2O3/c1-5-20-14(18)12(9(2)3)15(4,19)13-10(16)7-6-8-11(13)17/h6-9,12,19H,5H2,1-4H3
InChIKeyZKGBSWFOOGDZOT-UHFFFAOYSA-N
MW286.32 g/mol
LogP3.01
Rot. Bonds5

About ethyl 3-(2,6-difluorophenyl)-3-hydroxy-2-propan-2-ylbutanoate

ethyl 3-(2,6-difluorophenyl)-3-hydroxy-2-propan-2-ylbutanoate (PubChem CID 62397972) has the molecular formula C15H20F2O3 and a molecular weight of 286.32 g/mol. Its IUPAC name is ethyl 3-(2,6-difluorophenyl)-3-hydroxy-2-propan-2-ylbutanoate.

Molecular Properties

Compound Nameethyl 3-(2,6-difluorophenyl)-3-hydroxy-2-propan-2-ylbutanoate
PubChem CID62397972
Molecular FormulaC15H20F2O3
Molecular Weight286.32 g/mol
Exact Mass286.14
IUPAC Nameethyl 3-(2,6-difluorophenyl)-3-hydroxy-2-propan-2-ylbutanoate
SMILESCCOC(=O)C(C(C)C)C(C)(O)c1c(F)cccc1F
InChIInChI=1S/C15H20F2O3/c1-5-20-14(18)12(9(2)3)15(4,19)13-10(16)7-6-8-11(13)17/h6-9,12,19H,5H2,1-4H3
InChIKeyZKGBSWFOOGDZOT-UHFFFAOYSA-N
XLogP3.01
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.32
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2,6-difluorophenyl)-3-hydroxy-2-propan-2-ylbutanoic acid
CID 62397035
ethyl 3-(4-bromophenyl)-3-hydroxy-2-propan-2-ylbutanoate
CID 62396402
ethyl 3,3-dimethyl-2-propan-2-ylbutanoate
CID 523552
ethyl 2-[(2,6-difluorophenyl)-hydroxymethyl]-3-methylbutanoate
CID 62398794
ethyl 3-(4-bromo-2-chlorophenyl)-3-hydroxy-2-propan-2-ylbutanoate
CID 82780485
ethyl 3-hydroxy-3-methyl-2-propan-2-ylhex-4-enoate
CID 77110111
ethyl 3-hydroxy-5-methyl-3-phenyl-2-propan-2-ylhexanoate
CID 62396401
ethyl 2-fluoro-3-(3-fluorophenyl)-3-hydroxybutanoate
CID 79367020
diethyl 2-[1-(3-fluorophenyl)-1-hydroxyethyl]propanedioate
CID 62395295
ethyl 3-(3-chlorophenyl)-3-hydroxy-2-propan-2-ylpentanoate
CID 62398382
diethyl 2-(2,3-difluorophenyl)propanedioate
CID 63990453
ethyl 3-hydroxy-4-methoxy-3-phenyl-2-propan-2-ylbutanoate
CID 103465940

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2,6-difluorophenyl)-3-hydroxy-2-propan-2-ylbutanoate?
The IUPAC name of ethyl 3-(2,6-difluorophenyl)-3-hydroxy-2-propan-2-ylbutanoate (CID 62397972) is ethyl 3-(2,6-difluorophenyl)-3-hydroxy-2-propan-2-ylbutanoate.
What is the SMILES notation for ethyl 3-(2,6-difluorophenyl)-3-hydroxy-2-propan-2-ylbutanoate?
The canonical SMILES for ethyl 3-(2,6-difluorophenyl)-3-hydroxy-2-propan-2-ylbutanoate is CCOC(=O)C(C(C)C)C(C)(O)c1c(F)cccc1F.
What is the InChIKey of ethyl 3-(2,6-difluorophenyl)-3-hydroxy-2-propan-2-ylbutanoate?
The InChIKey is ZKGBSWFOOGDZOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F2O3/c1-5-20-14(18)12(9(2)3)15(4,19)13-10(16)7-6-8-11(13)17/h6-9,12,19H,5H2,1-4H3.
What are the key properties of ethyl 3-(2,6-difluorophenyl)-3-hydroxy-2-propan-2-ylbutanoate?
ethyl 3-(2,6-difluorophenyl)-3-hydroxy-2-propan-2-ylbutanoate has a molecular weight of 286.32 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2,6-difluorophenyl)-3-hydroxy-2-propan-2-ylbutanoate is sourced from PubChem (CID 62397972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).