2-[prop-2-enyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]acetic acid

C8H12F3NO3 — CID 79276432

IUPAC2-[prop-2-enyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]acetic acid
SMILESC=CCN(CC(=O)O)CC(O)C(F)(F)F
InChIInChI=1S/C8H12F3NO3/c1-2-3-12(5-7(14)15)4-6(13)8(9,10)11/h2,6,13H,1,3-5H2,(H,14,15)
InChIKeyIZJWHMBYPNVNMO-UHFFFAOYSA-N
MW227.18 g/mol
LogP0.48
Rot. Bonds6

About 2-[prop-2-enyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]acetic acid

2-[prop-2-enyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]acetic acid (PubChem CID 79276432) has the molecular formula C8H12F3NO3 and a molecular weight of 227.18 g/mol. Its IUPAC name is 2-[prop-2-enyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]acetic acid.

Molecular Properties

Compound Name2-[prop-2-enyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]acetic acid
PubChem CID79276432
Molecular FormulaC8H12F3NO3
Molecular Weight227.18 g/mol
Exact Mass227.08
IUPAC Name2-[prop-2-enyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]acetic acid
SMILESC=CCN(CC(=O)O)CC(O)C(F)(F)F
InChIInChI=1S/C8H12F3NO3/c1-2-3-12(5-7(14)15)4-6(13)8(9,10)11/h2,6,13H,1,3-5H2,(H,14,15)
InChIKeyIZJWHMBYPNVNMO-UHFFFAOYSA-N
XLogP0.48
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.18
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[prop-2-enyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]acetic acid?
The IUPAC name of 2-[prop-2-enyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]acetic acid (CID 79276432) is 2-[prop-2-enyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]acetic acid.
What is the SMILES notation for 2-[prop-2-enyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]acetic acid?
The canonical SMILES for 2-[prop-2-enyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]acetic acid is C=CCN(CC(=O)O)CC(O)C(F)(F)F.
What is the InChIKey of 2-[prop-2-enyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]acetic acid?
The InChIKey is IZJWHMBYPNVNMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3NO3/c1-2-3-12(5-7(14)15)4-6(13)8(9,10)11/h2,6,13H,1,3-5H2,(H,14,15).
What are the key properties of 2-[prop-2-enyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]acetic acid?
2-[prop-2-enyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]acetic acid has a molecular weight of 227.18 g/mol, XLogP of 0.48, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[prop-2-enyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]acetic acid is sourced from PubChem (CID 79276432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).