2-(3-ethoxypropylamino)-3,3,3-trifluoro-2-methylpropanoic acid

C9H16F3NO3 — CID 79790344

IUPAC2-(3-ethoxypropylamino)-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCCOCCCNC(C)(C(=O)O)C(F)(F)F
InChIInChI=1S/C9H16F3NO3/c1-3-16-6-4-5-13-8(2,7(14)15)9(10,11)12/h13H,3-6H2,1-2H3,(H,14,15)
InChIKeyNNLJXRRXLTTWJG-UHFFFAOYSA-N
MW243.22 g/mol
LogP1.41
Rot. Bonds7

About 2-(3-ethoxypropylamino)-3,3,3-trifluoro-2-methylpropanoic acid

2-(3-ethoxypropylamino)-3,3,3-trifluoro-2-methylpropanoic acid (PubChem CID 79790344) has the molecular formula C9H16F3NO3 and a molecular weight of 243.22 g/mol. Its IUPAC name is 2-(3-ethoxypropylamino)-3,3,3-trifluoro-2-methylpropanoic acid.

Molecular Properties

Compound Name2-(3-ethoxypropylamino)-3,3,3-trifluoro-2-methylpropanoic acid
PubChem CID79790344
Molecular FormulaC9H16F3NO3
Molecular Weight243.22 g/mol
Exact Mass243.11
IUPAC Name2-(3-ethoxypropylamino)-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCCOCCCNC(C)(C(=O)O)C(F)(F)F
InChIInChI=1S/C9H16F3NO3/c1-3-16-6-4-5-13-8(2,7(14)15)9(10,11)12/h13H,3-6H2,1-2H3,(H,14,15)
InChIKeyNNLJXRRXLTTWJG-UHFFFAOYSA-N
XLogP1.41
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.22
LogP ≤ 51.41
H-Bond Donors ≤ 52
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 2-(3-ethoxypropylamino)-3,3,3-trifluoro-2-methylpropanoic acid?
The IUPAC name of 2-(3-ethoxypropylamino)-3,3,3-trifluoro-2-methylpropanoic acid (CID 79790344) is 2-(3-ethoxypropylamino)-3,3,3-trifluoro-2-methylpropanoic acid.
What is the SMILES notation for 2-(3-ethoxypropylamino)-3,3,3-trifluoro-2-methylpropanoic acid?
The canonical SMILES for 2-(3-ethoxypropylamino)-3,3,3-trifluoro-2-methylpropanoic acid is CCOCCCNC(C)(C(=O)O)C(F)(F)F.
What is the InChIKey of 2-(3-ethoxypropylamino)-3,3,3-trifluoro-2-methylpropanoic acid?
The InChIKey is NNLJXRRXLTTWJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3NO3/c1-3-16-6-4-5-13-8(2,7(14)15)9(10,11)12/h13H,3-6H2,1-2H3,(H,14,15).
What are the key properties of 2-(3-ethoxypropylamino)-3,3,3-trifluoro-2-methylpropanoic acid?
2-(3-ethoxypropylamino)-3,3,3-trifluoro-2-methylpropanoic acid has a molecular weight of 243.22 g/mol, XLogP of 1.41, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethoxypropylamino)-3,3,3-trifluoro-2-methylpropanoic acid is sourced from PubChem (CID 79790344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).