4-methoxy-2-methyl-2-[methyl(2,2,2-trifluoroethyl)amino]butanoic acid

C9H16F3NO3 — CID 115001119

IUPAC4-methoxy-2-methyl-2-[methyl(2,2,2-trifluoroethyl)amino]butanoic acid
SMILESCOCCC(C)(C(=O)O)N(C)CC(F)(F)F
InChIInChI=1S/C9H16F3NO3/c1-8(7(14)15,4-5-16-3)13(2)6-9(10,11)12/h4-6H2,1-3H3,(H,14,15)
InChIKeyZEAGKJGLZPSIJQ-UHFFFAOYSA-N
MW243.22 g/mol
LogP1.36
Rot. Bonds6

About 4-methoxy-2-methyl-2-[methyl(2,2,2-trifluoroethyl)amino]butanoic acid

4-methoxy-2-methyl-2-[methyl(2,2,2-trifluoroethyl)amino]butanoic acid (PubChem CID 115001119) has the molecular formula C9H16F3NO3 and a molecular weight of 243.22 g/mol. Its IUPAC name is 4-methoxy-2-methyl-2-[methyl(2,2,2-trifluoroethyl)amino]butanoic acid.

Molecular Properties

Compound Name4-methoxy-2-methyl-2-[methyl(2,2,2-trifluoroethyl)amino]butanoic acid
PubChem CID115001119
Molecular FormulaC9H16F3NO3
Molecular Weight243.22 g/mol
Exact Mass243.11
IUPAC Name4-methoxy-2-methyl-2-[methyl(2,2,2-trifluoroethyl)amino]butanoic acid
SMILESCOCCC(C)(C(=O)O)N(C)CC(F)(F)F
InChIInChI=1S/C9H16F3NO3/c1-8(7(14)15,4-5-16-3)13(2)6-9(10,11)12/h4-6H2,1-3H3,(H,14,15)
InChIKeyZEAGKJGLZPSIJQ-UHFFFAOYSA-N
XLogP1.36
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.22
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-methyl-2-[methyl(2,2,2-trifluoroethyl)amino]butanoic acid?
The IUPAC name of 4-methoxy-2-methyl-2-[methyl(2,2,2-trifluoroethyl)amino]butanoic acid (CID 115001119) is 4-methoxy-2-methyl-2-[methyl(2,2,2-trifluoroethyl)amino]butanoic acid.
What is the SMILES notation for 4-methoxy-2-methyl-2-[methyl(2,2,2-trifluoroethyl)amino]butanoic acid?
The canonical SMILES for 4-methoxy-2-methyl-2-[methyl(2,2,2-trifluoroethyl)amino]butanoic acid is COCCC(C)(C(=O)O)N(C)CC(F)(F)F.
What is the InChIKey of 4-methoxy-2-methyl-2-[methyl(2,2,2-trifluoroethyl)amino]butanoic acid?
The InChIKey is ZEAGKJGLZPSIJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3NO3/c1-8(7(14)15,4-5-16-3)13(2)6-9(10,11)12/h4-6H2,1-3H3,(H,14,15).
What are the key properties of 4-methoxy-2-methyl-2-[methyl(2,2,2-trifluoroethyl)amino]butanoic acid?
4-methoxy-2-methyl-2-[methyl(2,2,2-trifluoroethyl)amino]butanoic acid has a molecular weight of 243.22 g/mol, XLogP of 1.36, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-methyl-2-[methyl(2,2,2-trifluoroethyl)amino]butanoic acid is sourced from PubChem (CID 115001119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).