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

C8H14F3NO3 — CID 79790721

IUPAC2-methyl-2-[(3,3,3-trifluoro-2-hydroxypropyl)amino]butanoic acid
SMILESCCC(C)(NCC(O)C(F)(F)F)C(=O)O
InChIInChI=1S/C8H14F3NO3/c1-3-7(2,6(14)15)12-4-5(13)8(9,10)11/h5,12-13H,3-4H2,1-2H3,(H,14,15)
InChIKeyIIXSURUTJYLYAR-UHFFFAOYSA-N
MW229.20 g/mol
LogP0.75
Rot. Bonds5

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

2-methyl-2-[(3,3,3-trifluoro-2-hydroxypropyl)amino]butanoic acid (PubChem CID 79790721) has the molecular formula C8H14F3NO3 and a molecular weight of 229.20 g/mol. Its IUPAC name is 2-methyl-2-[(3,3,3-trifluoro-2-hydroxypropyl)amino]butanoic acid.

Molecular Properties

Compound Name2-methyl-2-[(3,3,3-trifluoro-2-hydroxypropyl)amino]butanoic acid
PubChem CID79790721
Molecular FormulaC8H14F3NO3
Molecular Weight229.20 g/mol
Exact Mass229.09
IUPAC Name2-methyl-2-[(3,3,3-trifluoro-2-hydroxypropyl)amino]butanoic acid
SMILESCCC(C)(NCC(O)C(F)(F)F)C(=O)O
InChIInChI=1S/C8H14F3NO3/c1-3-7(2,6(14)15)12-4-5(13)8(9,10)11/h5,12-13H,3-4H2,1-2H3,(H,14,15)
InChIKeyIIXSURUTJYLYAR-UHFFFAOYSA-N
XLogP0.75
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.20
LogP ≤ 50.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[(3,3,3-trifluoro-2-hydroxypropyl)amino]butanoic acid?
The IUPAC name of 2-methyl-2-[(3,3,3-trifluoro-2-hydroxypropyl)amino]butanoic acid (CID 79790721) is 2-methyl-2-[(3,3,3-trifluoro-2-hydroxypropyl)amino]butanoic acid.
What is the SMILES notation for 2-methyl-2-[(3,3,3-trifluoro-2-hydroxypropyl)amino]butanoic acid?
The canonical SMILES for 2-methyl-2-[(3,3,3-trifluoro-2-hydroxypropyl)amino]butanoic acid is CCC(C)(NCC(O)C(F)(F)F)C(=O)O.
What is the InChIKey of 2-methyl-2-[(3,3,3-trifluoro-2-hydroxypropyl)amino]butanoic acid?
The InChIKey is IIXSURUTJYLYAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14F3NO3/c1-3-7(2,6(14)15)12-4-5(13)8(9,10)11/h5,12-13H,3-4H2,1-2H3,(H,14,15).
What are the key properties of 2-methyl-2-[(3,3,3-trifluoro-2-hydroxypropyl)amino]butanoic acid?
2-methyl-2-[(3,3,3-trifluoro-2-hydroxypropyl)amino]butanoic acid has a molecular weight of 229.20 g/mol, XLogP of 0.75, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[(3,3,3-trifluoro-2-hydroxypropyl)amino]butanoic acid is sourced from PubChem (CID 79790721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).