3,3,3-trifluoro-2-(3-hydroxypropylamino)-2-methylpropanoic acid

C7H12F3NO3 — CID 79792001

IUPAC3,3,3-trifluoro-2-(3-hydroxypropylamino)-2-methylpropanoic acid
SMILESCC(NCCCO)(C(=O)O)C(F)(F)F
InChIInChI=1S/C7H12F3NO3/c1-6(5(13)14,7(8,9)10)11-3-2-4-12/h11-12H,2-4H2,1H3,(H,13,14)
InChIKeyFFAUZLOYUHFRKN-UHFFFAOYSA-N
MW215.17 g/mol
LogP0.36
Rot. Bonds5

About 3,3,3-trifluoro-2-(3-hydroxypropylamino)-2-methylpropanoic acid

3,3,3-trifluoro-2-(3-hydroxypropylamino)-2-methylpropanoic acid (PubChem CID 79792001) has the molecular formula C7H12F3NO3 and a molecular weight of 215.17 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-(3-hydroxypropylamino)-2-methylpropanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-(3-hydroxypropylamino)-2-methylpropanoic acid
PubChem CID79792001
Molecular FormulaC7H12F3NO3
Molecular Weight215.17 g/mol
Exact Mass215.08
IUPAC Name3,3,3-trifluoro-2-(3-hydroxypropylamino)-2-methylpropanoic acid
SMILESCC(NCCCO)(C(=O)O)C(F)(F)F
InChIInChI=1S/C7H12F3NO3/c1-6(5(13)14,7(8,9)10)11-3-2-4-12/h11-12H,2-4H2,1H3,(H,13,14)
InChIKeyFFAUZLOYUHFRKN-UHFFFAOYSA-N
XLogP0.36
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.17
LogP ≤ 50.36
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-(3-hydroxypropylamino)-2-methylpropanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-(3-hydroxypropylamino)-2-methylpropanoic acid (CID 79792001) is 3,3,3-trifluoro-2-(3-hydroxypropylamino)-2-methylpropanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-(3-hydroxypropylamino)-2-methylpropanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-(3-hydroxypropylamino)-2-methylpropanoic acid is CC(NCCCO)(C(=O)O)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-(3-hydroxypropylamino)-2-methylpropanoic acid?
The InChIKey is FFAUZLOYUHFRKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12F3NO3/c1-6(5(13)14,7(8,9)10)11-3-2-4-12/h11-12H,2-4H2,1H3,(H,13,14).
What are the key properties of 3,3,3-trifluoro-2-(3-hydroxypropylamino)-2-methylpropanoic acid?
3,3,3-trifluoro-2-(3-hydroxypropylamino)-2-methylpropanoic acid has a molecular weight of 215.17 g/mol, XLogP of 0.36, 5 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-(3-hydroxypropylamino)-2-methylpropanoic acid is sourced from PubChem (CID 79792001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).