5-aminopentan-2-one;2,2,2-trifluoroacetic acid

C7H12F3NO3 — CID 119032103

IUPAC5-aminopentan-2-one;2,2,2-trifluoroacetic acid
SMILESCC(=O)CCCN.O=C(O)C(F)(F)F
InChIInChI=1S/C5H11NO.C2HF3O2/c1-5(7)3-2-4-6;3-2(4,5)1(6)7/h2-4,6H2,1H3;(H,6,7)
InChIKeyNFCPMCYJTBCULO-UHFFFAOYSA-N
MW215.17 g/mol
LogP0.95
Rot. Bonds3

About 5-aminopentan-2-one;2,2,2-trifluoroacetic acid

5-aminopentan-2-one;2,2,2-trifluoroacetic acid (PubChem CID 119032103) has the molecular formula C7H12F3NO3 and a molecular weight of 215.17 g/mol. Its IUPAC name is 5-aminopentan-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-aminopentan-2-one;2,2,2-trifluoroacetic acid
PubChem CID119032103
Molecular FormulaC7H12F3NO3
Molecular Weight215.17 g/mol
Exact Mass215.08
IUPAC Name5-aminopentan-2-one;2,2,2-trifluoroacetic acid
SMILESCC(=O)CCCN.O=C(O)C(F)(F)F
InChIInChI=1S/C5H11NO.C2HF3O2/c1-5(7)3-2-4-6;3-2(4,5)1(6)7/h2-4,6H2,1H3;(H,6,7)
InChIKeyNFCPMCYJTBCULO-UHFFFAOYSA-N
XLogP0.95
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.17
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-aminopentan-2-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-aminopentan-2-one;2,2,2-trifluoroacetic acid (CID 119032103) is 5-aminopentan-2-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-aminopentan-2-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-aminopentan-2-one;2,2,2-trifluoroacetic acid is CC(=O)CCCN.O=C(O)C(F)(F)F.
What is the InChIKey of 5-aminopentan-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is NFCPMCYJTBCULO-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11NO.C2HF3O2/c1-5(7)3-2-4-6;3-2(4,5)1(6)7/h2-4,6H2,1H3;(H,6,7).
What are the key properties of 5-aminopentan-2-one;2,2,2-trifluoroacetic acid?
5-aminopentan-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 215.17 g/mol, XLogP of 0.95, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-aminopentan-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 119032103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).