1-aminopropyl 2,2,2-trifluoroacetate

C5H8F3NO2 — CID 56982459

IUPAC1-aminopropyl 2,2,2-trifluoroacetate
SMILESCCC(N)OC(=O)C(F)(F)F
InChIInChI=1S/C5H8F3NO2/c1-2-3(9)11-4(10)5(6,7)8/h3H,2,9H2,1H3
InChIKeyKMIGGHLRNYFNES-UHFFFAOYSA-N
MW171.12 g/mol
LogP0.79
Rot. Bonds2

About 1-aminopropyl 2,2,2-trifluoroacetate

1-aminopropyl 2,2,2-trifluoroacetate (PubChem CID 56982459) has the molecular formula C5H8F3NO2 and a molecular weight of 171.12 g/mol. Its IUPAC name is 1-aminopropyl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name1-aminopropyl 2,2,2-trifluoroacetate
PubChem CID56982459
Molecular FormulaC5H8F3NO2
Molecular Weight171.12 g/mol
Exact Mass171.05
IUPAC Name1-aminopropyl 2,2,2-trifluoroacetate
SMILESCCC(N)OC(=O)C(F)(F)F
InChIInChI=1S/C5H8F3NO2/c1-2-3(9)11-4(10)5(6,7)8/h3H,2,9H2,1H3
InChIKeyKMIGGHLRNYFNES-UHFFFAOYSA-N
XLogP0.79
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.12
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-aminopropyl 2,2,2-trifluoroacetate?
The IUPAC name of 1-aminopropyl 2,2,2-trifluoroacetate (CID 56982459) is 1-aminopropyl 2,2,2-trifluoroacetate.
What is the SMILES notation for 1-aminopropyl 2,2,2-trifluoroacetate?
The canonical SMILES for 1-aminopropyl 2,2,2-trifluoroacetate is CCC(N)OC(=O)C(F)(F)F.
What is the InChIKey of 1-aminopropyl 2,2,2-trifluoroacetate?
The InChIKey is KMIGGHLRNYFNES-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8F3NO2/c1-2-3(9)11-4(10)5(6,7)8/h3H,2,9H2,1H3.
What are the key properties of 1-aminopropyl 2,2,2-trifluoroacetate?
1-aminopropyl 2,2,2-trifluoroacetate has a molecular weight of 171.12 g/mol, XLogP of 0.79, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-aminopropyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 56982459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).