3-[ethyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]propanoic acid

C10H18F3NO3 — CID 54961981

IUPAC3-[ethyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]propanoic acid
SMILESCCN(CCCOCC(F)(F)F)CCC(=O)O
InChIInChI=1S/C10H18F3NO3/c1-2-14(6-4-9(15)16)5-3-7-17-8-10(11,12)13/h2-8H2,1H3,(H,15,16)
InChIKeyMUSZKEWREHRRST-UHFFFAOYSA-N
MW257.25 g/mol
LogP1.75
Rot. Bonds9

About 3-[ethyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]propanoic acid

3-[ethyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]propanoic acid (PubChem CID 54961981) has the molecular formula C10H18F3NO3 and a molecular weight of 257.25 g/mol. Its IUPAC name is 3-[ethyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[ethyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]propanoic acid
PubChem CID54961981
Molecular FormulaC10H18F3NO3
Molecular Weight257.25 g/mol
Exact Mass257.12
IUPAC Name3-[ethyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]propanoic acid
SMILESCCN(CCCOCC(F)(F)F)CCC(=O)O
InChIInChI=1S/C10H18F3NO3/c1-2-14(6-4-9(15)16)5-3-7-17-8-10(11,12)13/h2-8H2,1H3,(H,15,16)
InChIKeyMUSZKEWREHRRST-UHFFFAOYSA-N
XLogP1.75
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.25
LogP ≤ 51.75
H-Bond Donors ≤ 51
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-[ethyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]propanoic acid?
The IUPAC name of 3-[ethyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]propanoic acid (CID 54961981) is 3-[ethyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]propanoic acid.
What is the SMILES notation for 3-[ethyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]propanoic acid?
The canonical SMILES for 3-[ethyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]propanoic acid is CCN(CCCOCC(F)(F)F)CCC(=O)O.
What is the InChIKey of 3-[ethyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]propanoic acid?
The InChIKey is MUSZKEWREHRRST-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18F3NO3/c1-2-14(6-4-9(15)16)5-3-7-17-8-10(11,12)13/h2-8H2,1H3,(H,15,16).
What are the key properties of 3-[ethyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]propanoic acid?
3-[ethyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]propanoic acid has a molecular weight of 257.25 g/mol, XLogP of 1.75, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]propanoic acid is sourced from PubChem (CID 54961981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).