2-[(3-butoxy-2-hydroxypropyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid

C11H20F3NO4 — CID 107263617

IUPAC2-[(3-butoxy-2-hydroxypropyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCCCCOCC(O)CNC(C)(C(=O)O)C(F)(F)F
InChIInChI=1S/C11H20F3NO4/c1-3-4-5-19-7-8(16)6-15-10(2,9(17)18)11(12,13)14/h8,15-16H,3-7H2,1-2H3,(H,17,18)
InChIKeySQHJQNQSMQVDOM-UHFFFAOYSA-N
MW287.28 g/mol
LogP1.16
Rot. Bonds9

About 2-[(3-butoxy-2-hydroxypropyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid

2-[(3-butoxy-2-hydroxypropyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid (PubChem CID 107263617) has the molecular formula C11H20F3NO4 and a molecular weight of 287.28 g/mol. Its IUPAC name is 2-[(3-butoxy-2-hydroxypropyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[(3-butoxy-2-hydroxypropyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid
PubChem CID107263617
Molecular FormulaC11H20F3NO4
Molecular Weight287.28 g/mol
Exact Mass287.13
IUPAC Name2-[(3-butoxy-2-hydroxypropyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCCCCOCC(O)CNC(C)(C(=O)O)C(F)(F)F
InChIInChI=1S/C11H20F3NO4/c1-3-4-5-19-7-8(16)6-15-10(2,9(17)18)11(12,13)14/h8,15-16H,3-7H2,1-2H3,(H,17,18)
InChIKeySQHJQNQSMQVDOM-UHFFFAOYSA-N
XLogP1.16
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.28
LogP ≤ 51.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[(3-butoxy-2-hydroxypropyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(3-butoxy-2-hydroxypropyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid?
The IUPAC name of 2-[(3-butoxy-2-hydroxypropyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid (CID 107263617) is 2-[(3-butoxy-2-hydroxypropyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid.
What is the SMILES notation for 2-[(3-butoxy-2-hydroxypropyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid?
The canonical SMILES for 2-[(3-butoxy-2-hydroxypropyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid is CCCCOCC(O)CNC(C)(C(=O)O)C(F)(F)F.
What is the InChIKey of 2-[(3-butoxy-2-hydroxypropyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid?
The InChIKey is SQHJQNQSMQVDOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20F3NO4/c1-3-4-5-19-7-8(16)6-15-10(2,9(17)18)11(12,13)14/h8,15-16H,3-7H2,1-2H3,(H,17,18).
What are the key properties of 2-[(3-butoxy-2-hydroxypropyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid?
2-[(3-butoxy-2-hydroxypropyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid has a molecular weight of 287.28 g/mol, XLogP of 1.16, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-butoxy-2-hydroxypropyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid is sourced from PubChem (CID 107263617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).