2-[(3-butoxy-2-hydroxypropyl)-(2,2,2-trifluoroethyl)amino]acetic acid

C11H20F3NO4 — CID 107263608

IUPAC2-[(3-butoxy-2-hydroxypropyl)-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCCCCOCC(O)CN(CC(=O)O)CC(F)(F)F
InChIInChI=1S/C11H20F3NO4/c1-2-3-4-19-7-9(16)5-15(6-10(17)18)8-11(12,13)14/h9,16H,2-8H2,1H3,(H,17,18)
InChIKeyROOAUVOEGOFCFV-UHFFFAOYSA-N
MW287.28 g/mol
LogP1.11
Rot. Bonds10

About 2-[(3-butoxy-2-hydroxypropyl)-(2,2,2-trifluoroethyl)amino]acetic acid

2-[(3-butoxy-2-hydroxypropyl)-(2,2,2-trifluoroethyl)amino]acetic acid (PubChem CID 107263608) has the molecular formula C11H20F3NO4 and a molecular weight of 287.28 g/mol. Its IUPAC name is 2-[(3-butoxy-2-hydroxypropyl)-(2,2,2-trifluoroethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(3-butoxy-2-hydroxypropyl)-(2,2,2-trifluoroethyl)amino]acetic acid
PubChem CID107263608
Molecular FormulaC11H20F3NO4
Molecular Weight287.28 g/mol
Exact Mass287.13
IUPAC Name2-[(3-butoxy-2-hydroxypropyl)-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCCCCOCC(O)CN(CC(=O)O)CC(F)(F)F
InChIInChI=1S/C11H20F3NO4/c1-2-3-4-19-7-9(16)5-15(6-10(17)18)8-11(12,13)14/h9,16H,2-8H2,1H3,(H,17,18)
InChIKeyROOAUVOEGOFCFV-UHFFFAOYSA-N
XLogP1.11
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.28
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 2-[(3-butoxy-2-hydroxypropyl)-(2,2,2-trifluoroethyl)amino]acetic acid?
The IUPAC name of 2-[(3-butoxy-2-hydroxypropyl)-(2,2,2-trifluoroethyl)amino]acetic acid (CID 107263608) is 2-[(3-butoxy-2-hydroxypropyl)-(2,2,2-trifluoroethyl)amino]acetic acid.
What is the SMILES notation for 2-[(3-butoxy-2-hydroxypropyl)-(2,2,2-trifluoroethyl)amino]acetic acid?
The canonical SMILES for 2-[(3-butoxy-2-hydroxypropyl)-(2,2,2-trifluoroethyl)amino]acetic acid is CCCCOCC(O)CN(CC(=O)O)CC(F)(F)F.
What is the InChIKey of 2-[(3-butoxy-2-hydroxypropyl)-(2,2,2-trifluoroethyl)amino]acetic acid?
The InChIKey is ROOAUVOEGOFCFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20F3NO4/c1-2-3-4-19-7-9(16)5-15(6-10(17)18)8-11(12,13)14/h9,16H,2-8H2,1H3,(H,17,18).
What are the key properties of 2-[(3-butoxy-2-hydroxypropyl)-(2,2,2-trifluoroethyl)amino]acetic acid?
2-[(3-butoxy-2-hydroxypropyl)-(2,2,2-trifluoroethyl)amino]acetic acid has a molecular weight of 287.28 g/mol, XLogP of 1.11, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-butoxy-2-hydroxypropyl)-(2,2,2-trifluoroethyl)amino]acetic acid is sourced from PubChem (CID 107263608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).