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

C9H16F3NO3 — CID 61490868

IUPAC3-[ethyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]propanoic acid
SMILESCCN(CCOCC(F)(F)F)CCC(=O)O
InChIInChI=1S/C9H16F3NO3/c1-2-13(4-3-8(14)15)5-6-16-7-9(10,11)12/h2-7H2,1H3,(H,14,15)
InChIKeySSVBFAKWZPHAQE-UHFFFAOYSA-N
MW243.22 g/mol
LogP1.36
Rot. Bonds8

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

3-[ethyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]propanoic acid (PubChem CID 61490868) has the molecular formula C9H16F3NO3 and a molecular weight of 243.22 g/mol. Its IUPAC name is 3-[ethyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[ethyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]propanoic acid
PubChem CID61490868
Molecular FormulaC9H16F3NO3
Molecular Weight243.22 g/mol
Exact Mass243.11
IUPAC Name3-[ethyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]propanoic acid
SMILESCCN(CCOCC(F)(F)F)CCC(=O)O
InChIInChI=1S/C9H16F3NO3/c1-2-13(4-3-8(14)15)5-6-16-7-9(10,11)12/h2-7H2,1H3,(H,14,15)
InChIKeySSVBFAKWZPHAQE-UHFFFAOYSA-N
XLogP1.36
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.22
LogP ≤ 51.36
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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Related Compounds

CID 51063041
CID 51063041
CID 57583608
CID 57583608
CID 59203953
CID 59203953
CID 59204021
CID 59204021
CID 59204033
CID 59204033
CID 59204036
CID 59204036
CID 59204042
CID 59204042
CID 59204089
CID 59204089
CID 59204122
CID 59204122
CID 59383781
CID 59383781
CID 89623682
CID 89623682
CID 89623717
CID 89623717

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]propanoic acid?
The IUPAC name of 3-[ethyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]propanoic acid (CID 61490868) is 3-[ethyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]propanoic acid.
What is the SMILES notation for 3-[ethyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]propanoic acid?
The canonical SMILES for 3-[ethyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]propanoic acid is CCN(CCOCC(F)(F)F)CCC(=O)O.
What is the InChIKey of 3-[ethyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]propanoic acid?
The InChIKey is SSVBFAKWZPHAQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3NO3/c1-2-13(4-3-8(14)15)5-6-16-7-9(10,11)12/h2-7H2,1H3,(H,14,15).
What are the key properties of 3-[ethyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]propanoic acid?
3-[ethyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]propanoic acid has a molecular weight of 243.22 g/mol, XLogP of 1.36, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]propanoic acid is sourced from PubChem (CID 61490868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).