methyl 2-acetamido-4,4-difluoro-2-methylbutanoate

C8H13F2NO3 — CID 138973715

IUPACmethyl 2-acetamido-4,4-difluoro-2-methylbutanoate
SMILESCOC(=O)C(C)(CC(F)F)NC(C)=O
InChIInChI=1S/C8H13F2NO3/c1-5(12)11-8(2,4-6(9)10)7(13)14-3/h6H,4H2,1-3H3,(H,11,12)
InChIKeyLXWPCHJYEWHLRS-UHFFFAOYSA-N
MW209.19 g/mol
LogP0.71
Rot. Bonds4

About methyl 2-acetamido-4,4-difluoro-2-methylbutanoate

methyl 2-acetamido-4,4-difluoro-2-methylbutanoate (PubChem CID 138973715) has the molecular formula C8H13F2NO3 and a molecular weight of 209.19 g/mol. Its IUPAC name is methyl 2-acetamido-4,4-difluoro-2-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-acetamido-4,4-difluoro-2-methylbutanoate
PubChem CID138973715
Molecular FormulaC8H13F2NO3
Molecular Weight209.19 g/mol
Exact Mass209.09
IUPAC Namemethyl 2-acetamido-4,4-difluoro-2-methylbutanoate
SMILESCOC(=O)C(C)(CC(F)F)NC(C)=O
InChIInChI=1S/C8H13F2NO3/c1-5(12)11-8(2,4-6(9)10)7(13)14-3/h6H,4H2,1-3H3,(H,11,12)
InChIKeyLXWPCHJYEWHLRS-UHFFFAOYSA-N
XLogP0.71
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.19
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-acetamido-4,4-difluoro-2-methylbutanoate?
The IUPAC name of methyl 2-acetamido-4,4-difluoro-2-methylbutanoate (CID 138973715) is methyl 2-acetamido-4,4-difluoro-2-methylbutanoate.
What is the SMILES notation for methyl 2-acetamido-4,4-difluoro-2-methylbutanoate?
The canonical SMILES for methyl 2-acetamido-4,4-difluoro-2-methylbutanoate is COC(=O)C(C)(CC(F)F)NC(C)=O.
What is the InChIKey of methyl 2-acetamido-4,4-difluoro-2-methylbutanoate?
The InChIKey is LXWPCHJYEWHLRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F2NO3/c1-5(12)11-8(2,4-6(9)10)7(13)14-3/h6H,4H2,1-3H3,(H,11,12).
What are the key properties of methyl 2-acetamido-4,4-difluoro-2-methylbutanoate?
methyl 2-acetamido-4,4-difluoro-2-methylbutanoate has a molecular weight of 209.19 g/mol, XLogP of 0.71, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetamido-4,4-difluoro-2-methylbutanoate is sourced from PubChem (CID 138973715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).