3-methyl-3-[(2,2,2-trifluoroacetyl)amino]butanoic acid

C7H10F3NO3 — CID 64670942

IUPAC3-methyl-3-[(2,2,2-trifluoroacetyl)amino]butanoic acid
SMILESCC(C)(CC(=O)O)NC(=O)C(F)(F)F
InChIInChI=1S/C7H10F3NO3/c1-6(2,3-4(12)13)11-5(14)7(8,9)10/h3H2,1-2H3,(H,11,14)(H,12,13)
InChIKeyNFDWTSXNHBWWGN-UHFFFAOYSA-N
MW213.15 g/mol
LogP0.92
Rot. Bonds3

About 3-methyl-3-[(2,2,2-trifluoroacetyl)amino]butanoic acid

3-methyl-3-[(2,2,2-trifluoroacetyl)amino]butanoic acid (PubChem CID 64670942) has the molecular formula C7H10F3NO3 and a molecular weight of 213.15 g/mol. Its IUPAC name is 3-methyl-3-[(2,2,2-trifluoroacetyl)amino]butanoic acid.

Molecular Properties

Compound Name3-methyl-3-[(2,2,2-trifluoroacetyl)amino]butanoic acid
PubChem CID64670942
Molecular FormulaC7H10F3NO3
Molecular Weight213.15 g/mol
Exact Mass213.06
IUPAC Name3-methyl-3-[(2,2,2-trifluoroacetyl)amino]butanoic acid
SMILESCC(C)(CC(=O)O)NC(=O)C(F)(F)F
InChIInChI=1S/C7H10F3NO3/c1-6(2,3-4(12)13)11-5(14)7(8,9)10/h3H2,1-2H3,(H,11,14)(H,12,13)
InChIKeyNFDWTSXNHBWWGN-UHFFFAOYSA-N
XLogP0.92
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.15
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-[(2,2,2-trifluoroacetyl)amino]butanoic acid?
The IUPAC name of 3-methyl-3-[(2,2,2-trifluoroacetyl)amino]butanoic acid (CID 64670942) is 3-methyl-3-[(2,2,2-trifluoroacetyl)amino]butanoic acid.
What is the SMILES notation for 3-methyl-3-[(2,2,2-trifluoroacetyl)amino]butanoic acid?
The canonical SMILES for 3-methyl-3-[(2,2,2-trifluoroacetyl)amino]butanoic acid is CC(C)(CC(=O)O)NC(=O)C(F)(F)F.
What is the InChIKey of 3-methyl-3-[(2,2,2-trifluoroacetyl)amino]butanoic acid?
The InChIKey is NFDWTSXNHBWWGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10F3NO3/c1-6(2,3-4(12)13)11-5(14)7(8,9)10/h3H2,1-2H3,(H,11,14)(H,12,13).
What are the key properties of 3-methyl-3-[(2,2,2-trifluoroacetyl)amino]butanoic acid?
3-methyl-3-[(2,2,2-trifluoroacetyl)amino]butanoic acid has a molecular weight of 213.15 g/mol, XLogP of 0.92, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-[(2,2,2-trifluoroacetyl)amino]butanoic acid is sourced from PubChem (CID 64670942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).