3-(2,2,2-trifluoroethylamino)propanoic acid

C5H8F3NO2 — CID 28830237

IUPAC3-(2,2,2-trifluoroethylamino)propanoic acid
SMILESO=C(O)CCNCC(F)(F)F
InChIInChI=1S/C5H8F3NO2/c6-5(7,8)3-9-2-1-4(10)11/h9H,1-3H2,(H,10,11)
InChIKeyGKWWKFCPOUXFID-UHFFFAOYSA-N
MW171.12 g/mol
LogP0.61
Rot. Bonds4

About 3-(2,2,2-trifluoroethylamino)propanoic acid

3-(2,2,2-trifluoroethylamino)propanoic acid (PubChem CID 28830237) has the molecular formula C5H8F3NO2 and a molecular weight of 171.12 g/mol. Its IUPAC name is 3-(2,2,2-trifluoroethylamino)propanoic acid.

Molecular Properties

Compound Name3-(2,2,2-trifluoroethylamino)propanoic acid
PubChem CID28830237
Molecular FormulaC5H8F3NO2
Molecular Weight171.12 g/mol
Exact Mass171.05
IUPAC Name3-(2,2,2-trifluoroethylamino)propanoic acid
SMILESO=C(O)CCNCC(F)(F)F
InChIInChI=1S/C5H8F3NO2/c6-5(7,8)3-9-2-1-4(10)11/h9H,1-3H2,(H,10,11)
InChIKeyGKWWKFCPOUXFID-UHFFFAOYSA-N
XLogP0.61
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.12
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-(2,2,2-trifluoroethylamino)propanoic acid?
The IUPAC name of 3-(2,2,2-trifluoroethylamino)propanoic acid (CID 28830237) is 3-(2,2,2-trifluoroethylamino)propanoic acid.
What is the SMILES notation for 3-(2,2,2-trifluoroethylamino)propanoic acid?
The canonical SMILES for 3-(2,2,2-trifluoroethylamino)propanoic acid is O=C(O)CCNCC(F)(F)F.
What is the InChIKey of 3-(2,2,2-trifluoroethylamino)propanoic acid?
The InChIKey is GKWWKFCPOUXFID-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8F3NO2/c6-5(7,8)3-9-2-1-4(10)11/h9H,1-3H2,(H,10,11).
What are the key properties of 3-(2,2,2-trifluoroethylamino)propanoic acid?
3-(2,2,2-trifluoroethylamino)propanoic acid has a molecular weight of 171.12 g/mol, XLogP of 0.61, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2,2-trifluoroethylamino)propanoic acid is sourced from PubChem (CID 28830237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).