2-methyl-2-(3,3,3-trifluoropropanoylamino)butanoic acid

C8H12F3NO3 — CID 79793659

IUPAC2-methyl-2-(3,3,3-trifluoropropanoylamino)butanoic acid
SMILESCCC(C)(NC(=O)CC(F)(F)F)C(=O)O
InChIInChI=1S/C8H12F3NO3/c1-3-7(2,6(14)15)12-5(13)4-8(9,10)11/h3-4H2,1-2H3,(H,12,13)(H,14,15)
InChIKeyODZPOBHVCXJHMD-UHFFFAOYSA-N
MW227.18 g/mol
LogP1.31
Rot. Bonds4

About 2-methyl-2-(3,3,3-trifluoropropanoylamino)butanoic acid

2-methyl-2-(3,3,3-trifluoropropanoylamino)butanoic acid (PubChem CID 79793659) has the molecular formula C8H12F3NO3 and a molecular weight of 227.18 g/mol. Its IUPAC name is 2-methyl-2-(3,3,3-trifluoropropanoylamino)butanoic acid.

Molecular Properties

Compound Name2-methyl-2-(3,3,3-trifluoropropanoylamino)butanoic acid
PubChem CID79793659
Molecular FormulaC8H12F3NO3
Molecular Weight227.18 g/mol
Exact Mass227.08
IUPAC Name2-methyl-2-(3,3,3-trifluoropropanoylamino)butanoic acid
SMILESCCC(C)(NC(=O)CC(F)(F)F)C(=O)O
InChIInChI=1S/C8H12F3NO3/c1-3-7(2,6(14)15)12-5(13)4-8(9,10)11/h3-4H2,1-2H3,(H,12,13)(H,14,15)
InChIKeyODZPOBHVCXJHMD-UHFFFAOYSA-N
XLogP1.31
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.18
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(3,3,3-trifluoropropanoylamino)butanoic acid?
The IUPAC name of 2-methyl-2-(3,3,3-trifluoropropanoylamino)butanoic acid (CID 79793659) is 2-methyl-2-(3,3,3-trifluoropropanoylamino)butanoic acid.
What is the SMILES notation for 2-methyl-2-(3,3,3-trifluoropropanoylamino)butanoic acid?
The canonical SMILES for 2-methyl-2-(3,3,3-trifluoropropanoylamino)butanoic acid is CCC(C)(NC(=O)CC(F)(F)F)C(=O)O.
What is the InChIKey of 2-methyl-2-(3,3,3-trifluoropropanoylamino)butanoic acid?
The InChIKey is ODZPOBHVCXJHMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3NO3/c1-3-7(2,6(14)15)12-5(13)4-8(9,10)11/h3-4H2,1-2H3,(H,12,13)(H,14,15).
What are the key properties of 2-methyl-2-(3,3,3-trifluoropropanoylamino)butanoic acid?
2-methyl-2-(3,3,3-trifluoropropanoylamino)butanoic acid has a molecular weight of 227.18 g/mol, XLogP of 1.31, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(3,3,3-trifluoropropanoylamino)butanoic acid is sourced from PubChem (CID 79793659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).