3,3,3-trifluoro-2-(4-hydroxybutylamino)-2-methylpropanoic acid

C8H14F3NO3 — CID 79791826

IUPAC3,3,3-trifluoro-2-(4-hydroxybutylamino)-2-methylpropanoic acid
SMILESCC(NCCCCO)(C(=O)O)C(F)(F)F
InChIInChI=1S/C8H14F3NO3/c1-7(6(14)15,8(9,10)11)12-4-2-3-5-13/h12-13H,2-5H2,1H3,(H,14,15)
InChIKeyVINMKCUPQQMPLO-UHFFFAOYSA-N
MW229.20 g/mol
LogP0.75
Rot. Bonds6

About 3,3,3-trifluoro-2-(4-hydroxybutylamino)-2-methylpropanoic acid

3,3,3-trifluoro-2-(4-hydroxybutylamino)-2-methylpropanoic acid (PubChem CID 79791826) has the molecular formula C8H14F3NO3 and a molecular weight of 229.20 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-(4-hydroxybutylamino)-2-methylpropanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-(4-hydroxybutylamino)-2-methylpropanoic acid
PubChem CID79791826
Molecular FormulaC8H14F3NO3
Molecular Weight229.20 g/mol
Exact Mass229.09
IUPAC Name3,3,3-trifluoro-2-(4-hydroxybutylamino)-2-methylpropanoic acid
SMILESCC(NCCCCO)(C(=O)O)C(F)(F)F
InChIInChI=1S/C8H14F3NO3/c1-7(6(14)15,8(9,10)11)12-4-2-3-5-13/h12-13H,2-5H2,1H3,(H,14,15)
InChIKeyVINMKCUPQQMPLO-UHFFFAOYSA-N
XLogP0.75
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-(4-hydroxybutylamino)-2-methylpropanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-(4-hydroxybutylamino)-2-methylpropanoic acid (CID 79791826) is 3,3,3-trifluoro-2-(4-hydroxybutylamino)-2-methylpropanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-(4-hydroxybutylamino)-2-methylpropanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-(4-hydroxybutylamino)-2-methylpropanoic acid is CC(NCCCCO)(C(=O)O)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-(4-hydroxybutylamino)-2-methylpropanoic acid?
The InChIKey is VINMKCUPQQMPLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14F3NO3/c1-7(6(14)15,8(9,10)11)12-4-2-3-5-13/h12-13H,2-5H2,1H3,(H,14,15).
What are the key properties of 3,3,3-trifluoro-2-(4-hydroxybutylamino)-2-methylpropanoic acid?
3,3,3-trifluoro-2-(4-hydroxybutylamino)-2-methylpropanoic acid has a molecular weight of 229.20 g/mol, XLogP of 0.75, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-(4-hydroxybutylamino)-2-methylpropanoic acid is sourced from PubChem (CID 79791826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).