ethyl 2,2-difluoro-3-hydroxy-3-methylbutanoate

C7H12F2O3 — CID 10487666

IUPACethyl 2,2-difluoro-3-hydroxy-3-methylbutanoate
SMILESCCOC(=O)C(F)(F)C(C)(C)O
InChIInChI=1S/C7H12F2O3/c1-4-12-5(10)7(8,9)6(2,3)11/h11H,4H2,1-3H3
InChIKeyBPZFCYVRLOAIGL-UHFFFAOYSA-N
MW182.17 g/mol
LogP0.96
Rot. Bonds3

About ethyl 2,2-difluoro-3-hydroxy-3-methylbutanoate

ethyl 2,2-difluoro-3-hydroxy-3-methylbutanoate (PubChem CID 10487666) has the molecular formula C7H12F2O3 and a molecular weight of 182.17 g/mol. Its IUPAC name is ethyl 2,2-difluoro-3-hydroxy-3-methylbutanoate.

Molecular Properties

Compound Nameethyl 2,2-difluoro-3-hydroxy-3-methylbutanoate
PubChem CID10487666
Molecular FormulaC7H12F2O3
Molecular Weight182.17 g/mol
Exact Mass182.08
IUPAC Nameethyl 2,2-difluoro-3-hydroxy-3-methylbutanoate
SMILESCCOC(=O)C(F)(F)C(C)(C)O
InChIInChI=1S/C7H12F2O3/c1-4-12-5(10)7(8,9)6(2,3)11/h11H,4H2,1-3H3
InChIKeyBPZFCYVRLOAIGL-UHFFFAOYSA-N
XLogP0.96
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.17
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-difluoro-3-hydroxy-3-methylbutanoate?
The IUPAC name of ethyl 2,2-difluoro-3-hydroxy-3-methylbutanoate (CID 10487666) is ethyl 2,2-difluoro-3-hydroxy-3-methylbutanoate.
What is the SMILES notation for ethyl 2,2-difluoro-3-hydroxy-3-methylbutanoate?
The canonical SMILES for ethyl 2,2-difluoro-3-hydroxy-3-methylbutanoate is CCOC(=O)C(F)(F)C(C)(C)O.
What is the InChIKey of ethyl 2,2-difluoro-3-hydroxy-3-methylbutanoate?
The InChIKey is BPZFCYVRLOAIGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12F2O3/c1-4-12-5(10)7(8,9)6(2,3)11/h11H,4H2,1-3H3.
What are the key properties of ethyl 2,2-difluoro-3-hydroxy-3-methylbutanoate?
ethyl 2,2-difluoro-3-hydroxy-3-methylbutanoate has a molecular weight of 182.17 g/mol, XLogP of 0.96, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-difluoro-3-hydroxy-3-methylbutanoate is sourced from PubChem (CID 10487666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).