2,2-dimethyl-4-[methyl-(2,2,2-trifluoroacetyl)amino]butanoic acid

C9H14F3NO3 — CID 91716739

IUPAC2,2-dimethyl-4-[methyl-(2,2,2-trifluoroacetyl)amino]butanoic acid
SMILESCN(CCC(C)(C)C(=O)O)C(=O)C(F)(F)F
InChIInChI=1S/C9H14F3NO3/c1-8(2,7(15)16)4-5-13(3)6(14)9(10,11)12/h4-5H2,1-3H3,(H,15,16)
InChIKeyWJLMFRUWEYESBD-UHFFFAOYSA-N
MW241.21 g/mol
LogP1.51
Rot. Bonds4

About 2,2-dimethyl-4-[methyl-(2,2,2-trifluoroacetyl)amino]butanoic acid

2,2-dimethyl-4-[methyl-(2,2,2-trifluoroacetyl)amino]butanoic acid (PubChem CID 91716739) has the molecular formula C9H14F3NO3 and a molecular weight of 241.21 g/mol. Its IUPAC name is 2,2-dimethyl-4-[methyl-(2,2,2-trifluoroacetyl)amino]butanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-4-[methyl-(2,2,2-trifluoroacetyl)amino]butanoic acid
PubChem CID91716739
Molecular FormulaC9H14F3NO3
Molecular Weight241.21 g/mol
Exact Mass241.09
IUPAC Name2,2-dimethyl-4-[methyl-(2,2,2-trifluoroacetyl)amino]butanoic acid
SMILESCN(CCC(C)(C)C(=O)O)C(=O)C(F)(F)F
InChIInChI=1S/C9H14F3NO3/c1-8(2,7(15)16)4-5-13(3)6(14)9(10,11)12/h4-5H2,1-3H3,(H,15,16)
InChIKeyWJLMFRUWEYESBD-UHFFFAOYSA-N
XLogP1.51
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.21
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-[methyl-(2,2,2-trifluoroacetyl)amino]butanoic acid?
The IUPAC name of 2,2-dimethyl-4-[methyl-(2,2,2-trifluoroacetyl)amino]butanoic acid (CID 91716739) is 2,2-dimethyl-4-[methyl-(2,2,2-trifluoroacetyl)amino]butanoic acid.
What is the SMILES notation for 2,2-dimethyl-4-[methyl-(2,2,2-trifluoroacetyl)amino]butanoic acid?
The canonical SMILES for 2,2-dimethyl-4-[methyl-(2,2,2-trifluoroacetyl)amino]butanoic acid is CN(CCC(C)(C)C(=O)O)C(=O)C(F)(F)F.
What is the InChIKey of 2,2-dimethyl-4-[methyl-(2,2,2-trifluoroacetyl)amino]butanoic acid?
The InChIKey is WJLMFRUWEYESBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3NO3/c1-8(2,7(15)16)4-5-13(3)6(14)9(10,11)12/h4-5H2,1-3H3,(H,15,16).
What are the key properties of 2,2-dimethyl-4-[methyl-(2,2,2-trifluoroacetyl)amino]butanoic acid?
2,2-dimethyl-4-[methyl-(2,2,2-trifluoroacetyl)amino]butanoic acid has a molecular weight of 241.21 g/mol, XLogP of 1.51, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-[methyl-(2,2,2-trifluoroacetyl)amino]butanoic acid is sourced from PubChem (CID 91716739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).