ethyl 2,2-difluoro-3-hydroxy-4-methylpentanoate

C8H14F2O3 — CID 11171572

IUPACethyl 2,2-difluoro-3-hydroxy-4-methylpentanoate
SMILESCCOC(=O)C(F)(F)C(O)C(C)C
InChIInChI=1S/C8H14F2O3/c1-4-13-7(12)8(9,10)6(11)5(2)3/h5-6,11H,4H2,1-3H3
InChIKeyXGVIEGRHUCHKLG-UHFFFAOYSA-N
MW196.19 g/mol
LogP1.20
Rot. Bonds4

About ethyl 2,2-difluoro-3-hydroxy-4-methylpentanoate

ethyl 2,2-difluoro-3-hydroxy-4-methylpentanoate (PubChem CID 11171572) has the molecular formula C8H14F2O3 and a molecular weight of 196.19 g/mol. Its IUPAC name is ethyl 2,2-difluoro-3-hydroxy-4-methylpentanoate.

Molecular Properties

Compound Nameethyl 2,2-difluoro-3-hydroxy-4-methylpentanoate
PubChem CID11171572
Molecular FormulaC8H14F2O3
Molecular Weight196.19 g/mol
Exact Mass196.09
IUPAC Nameethyl 2,2-difluoro-3-hydroxy-4-methylpentanoate
SMILESCCOC(=O)C(F)(F)C(O)C(C)C
InChIInChI=1S/C8H14F2O3/c1-4-13-7(12)8(9,10)6(11)5(2)3/h5-6,11H,4H2,1-3H3
InChIKeyXGVIEGRHUCHKLG-UHFFFAOYSA-N
XLogP1.20
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.19
LogP ≤ 51.20
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-4-methylpentanoate?
The IUPAC name of ethyl 2,2-difluoro-3-hydroxy-4-methylpentanoate (CID 11171572) is ethyl 2,2-difluoro-3-hydroxy-4-methylpentanoate.
What is the SMILES notation for ethyl 2,2-difluoro-3-hydroxy-4-methylpentanoate?
The canonical SMILES for ethyl 2,2-difluoro-3-hydroxy-4-methylpentanoate is CCOC(=O)C(F)(F)C(O)C(C)C.
What is the InChIKey of ethyl 2,2-difluoro-3-hydroxy-4-methylpentanoate?
The InChIKey is XGVIEGRHUCHKLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14F2O3/c1-4-13-7(12)8(9,10)6(11)5(2)3/h5-6,11H,4H2,1-3H3.
What are the key properties of ethyl 2,2-difluoro-3-hydroxy-4-methylpentanoate?
ethyl 2,2-difluoro-3-hydroxy-4-methylpentanoate has a molecular weight of 196.19 g/mol, XLogP of 1.20, 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-3-hydroxy-4-methylpentanoate is sourced from PubChem (CID 11171572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).