3-[(2,2-difluoroacetyl)amino]-2,2,3-trimethylbutanoic acid

C9H15F2NO3 — CID 103513341

IUPAC3-[(2,2-difluoroacetyl)amino]-2,2,3-trimethylbutanoic acid
SMILESCC(C)(NC(=O)C(F)F)C(C)(C)C(=O)O
InChIInChI=1S/C9H15F2NO3/c1-8(2,7(14)15)9(3,4)12-6(13)5(10)11/h5H,1-4H3,(H,12,13)(H,14,15)
InChIKeyWBCLLJIFSVEGFH-UHFFFAOYSA-N
MW223.22 g/mol
LogP1.26
Rot. Bonds4

About 3-[(2,2-difluoroacetyl)amino]-2,2,3-trimethylbutanoic acid

3-[(2,2-difluoroacetyl)amino]-2,2,3-trimethylbutanoic acid (PubChem CID 103513341) has the molecular formula C9H15F2NO3 and a molecular weight of 223.22 g/mol. Its IUPAC name is 3-[(2,2-difluoroacetyl)amino]-2,2,3-trimethylbutanoic acid.

Molecular Properties

Compound Name3-[(2,2-difluoroacetyl)amino]-2,2,3-trimethylbutanoic acid
PubChem CID103513341
Molecular FormulaC9H15F2NO3
Molecular Weight223.22 g/mol
Exact Mass223.10
IUPAC Name3-[(2,2-difluoroacetyl)amino]-2,2,3-trimethylbutanoic acid
SMILESCC(C)(NC(=O)C(F)F)C(C)(C)C(=O)O
InChIInChI=1S/C9H15F2NO3/c1-8(2,7(14)15)9(3,4)12-6(13)5(10)11/h5H,1-4H3,(H,12,13)(H,14,15)
InChIKeyWBCLLJIFSVEGFH-UHFFFAOYSA-N
XLogP1.26
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.22
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,2-difluoroacetyl)amino]-2,2,3-trimethylbutanoic acid?
The IUPAC name of 3-[(2,2-difluoroacetyl)amino]-2,2,3-trimethylbutanoic acid (CID 103513341) is 3-[(2,2-difluoroacetyl)amino]-2,2,3-trimethylbutanoic acid.
What is the SMILES notation for 3-[(2,2-difluoroacetyl)amino]-2,2,3-trimethylbutanoic acid?
The canonical SMILES for 3-[(2,2-difluoroacetyl)amino]-2,2,3-trimethylbutanoic acid is CC(C)(NC(=O)C(F)F)C(C)(C)C(=O)O.
What is the InChIKey of 3-[(2,2-difluoroacetyl)amino]-2,2,3-trimethylbutanoic acid?
The InChIKey is WBCLLJIFSVEGFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F2NO3/c1-8(2,7(14)15)9(3,4)12-6(13)5(10)11/h5H,1-4H3,(H,12,13)(H,14,15).
What are the key properties of 3-[(2,2-difluoroacetyl)amino]-2,2,3-trimethylbutanoic acid?
3-[(2,2-difluoroacetyl)amino]-2,2,3-trimethylbutanoic acid has a molecular weight of 223.22 g/mol, XLogP of 1.26, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,2-difluoroacetyl)amino]-2,2,3-trimethylbutanoic acid is sourced from PubChem (CID 103513341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).