1-oxopropan-2-ylazanium;2,2,2-trifluoroacetate

C5H8F3NO3 — CID 87355573

IUPAC1-oxopropan-2-ylazanium;2,2,2-trifluoroacetate
SMILESCC([NH3+])C=O.O=C([O-])C(F)(F)F
InChIInChI=1S/C3H7NO.C2HF3O2/c1-3(4)2-5;3-2(4,5)1(6)7/h2-3H,4H2,1H3;(H,6,7)
InChIKeyKEKNHNULTHVFEF-UHFFFAOYSA-N
MW187.12 g/mol
LogP-1.89
Rot. Bonds1

About 1-oxopropan-2-ylazanium;2,2,2-trifluoroacetate

1-oxopropan-2-ylazanium;2,2,2-trifluoroacetate (PubChem CID 87355573) has the molecular formula C5H8F3NO3 and a molecular weight of 187.12 g/mol. Its IUPAC name is 1-oxopropan-2-ylazanium;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name1-oxopropan-2-ylazanium;2,2,2-trifluoroacetate
PubChem CID87355573
Molecular FormulaC5H8F3NO3
Molecular Weight187.12 g/mol
Exact Mass187.05
IUPAC Name1-oxopropan-2-ylazanium;2,2,2-trifluoroacetate
SMILESCC([NH3+])C=O.O=C([O-])C(F)(F)F
InChIInChI=1S/C3H7NO.C2HF3O2/c1-3(4)2-5;3-2(4,5)1(6)7/h2-3H,4H2,1H3;(H,6,7)
InChIKeyKEKNHNULTHVFEF-UHFFFAOYSA-N
XLogP-1.89
TPSA84.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.12
LogP ≤ 5-1.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

lithium;acetic acid;2,2,2-trifluoroacetate
CID 89314712
2,2,2-trifluoroacetate acetate
CID 19379527
samarium;bis(2,2,2-trifluoroacetate)
CID 22462012
magnesium bis(2,2,2-trifluoroacetate)
CID 11139550
zinc 2,2,2-trifluoroacetate
CID 22604677
sodium 2,2,2-trifluoroacetate
CID 517019
iodanium;silver;bis(2,2,2-trifluoroacetate)
CID 158821992
oxygen(2-);titanium(4+);2,2,2-trifluoroacetate
CID 157418814
copper(1+);2,2,2-trifluoroacetate;tetrahydrate
CID 175128505
sodium;2,2,2-trifluoroacetate;hydrate
CID 141088528
carbamoylazanium;2,2,2-trifluoroacetate
CID 139614468
copper;barium(2+);gadolinium(3+);heptakis(2,2,2-trifluoroacetate)
CID 174678543

Frequently Asked Questions

What is the IUPAC name of 1-oxopropan-2-ylazanium;2,2,2-trifluoroacetate?
The IUPAC name of 1-oxopropan-2-ylazanium;2,2,2-trifluoroacetate (CID 87355573) is 1-oxopropan-2-ylazanium;2,2,2-trifluoroacetate.
What is the SMILES notation for 1-oxopropan-2-ylazanium;2,2,2-trifluoroacetate?
The canonical SMILES for 1-oxopropan-2-ylazanium;2,2,2-trifluoroacetate is CC([NH3+])C=O.O=C([O-])C(F)(F)F.
What is the InChIKey of 1-oxopropan-2-ylazanium;2,2,2-trifluoroacetate?
The InChIKey is KEKNHNULTHVFEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H7NO.C2HF3O2/c1-3(4)2-5;3-2(4,5)1(6)7/h2-3H,4H2,1H3;(H,6,7).
What are the key properties of 1-oxopropan-2-ylazanium;2,2,2-trifluoroacetate?
1-oxopropan-2-ylazanium;2,2,2-trifluoroacetate has a molecular weight of 187.12 g/mol, XLogP of -1.89, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxopropan-2-ylazanium;2,2,2-trifluoroacetate is sourced from PubChem (CID 87355573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).