1-phenylethylazanium;2,2,2-trifluoroacetate

C10H12F3NO2 — CID 71673357

IUPAC1-phenylethylazanium;2,2,2-trifluoroacetate
SMILESCC([NH3+])c1ccccc1.O=C([O-])C(F)(F)F
InChIInChI=1S/C8H11N.C2HF3O2/c1-7(9)8-5-3-2-4-6-8;3-2(4,5)1(6)7/h2-7H,9H2,1H3;(H,6,7)
InChIKeySDVNAMOOWCGLLA-UHFFFAOYSA-N
MW235.21 g/mol
LogP0.29
Rot. Bonds1

About 1-phenylethylazanium;2,2,2-trifluoroacetate

1-phenylethylazanium;2,2,2-trifluoroacetate (PubChem CID 71673357) has the molecular formula C10H12F3NO2 and a molecular weight of 235.21 g/mol. Its IUPAC name is 1-phenylethylazanium;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name1-phenylethylazanium;2,2,2-trifluoroacetate
PubChem CID71673357
Molecular FormulaC10H12F3NO2
Molecular Weight235.21 g/mol
Exact Mass235.08
IUPAC Name1-phenylethylazanium;2,2,2-trifluoroacetate
SMILESCC([NH3+])c1ccccc1.O=C([O-])C(F)(F)F
InChIInChI=1S/C8H11N.C2HF3O2/c1-7(9)8-5-3-2-4-6-8;3-2(4,5)1(6)7/h2-7H,9H2,1H3;(H,6,7)
InChIKeySDVNAMOOWCGLLA-UHFFFAOYSA-N
XLogP0.29
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.21
LogP ≤ 50.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-phenylethylazanium;2,2,2-trifluoroacetate?
The IUPAC name of 1-phenylethylazanium;2,2,2-trifluoroacetate (CID 71673357) is 1-phenylethylazanium;2,2,2-trifluoroacetate.
What is the SMILES notation for 1-phenylethylazanium;2,2,2-trifluoroacetate?
The canonical SMILES for 1-phenylethylazanium;2,2,2-trifluoroacetate is CC([NH3+])c1ccccc1.O=C([O-])C(F)(F)F.
What is the InChIKey of 1-phenylethylazanium;2,2,2-trifluoroacetate?
The InChIKey is SDVNAMOOWCGLLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N.C2HF3O2/c1-7(9)8-5-3-2-4-6-8;3-2(4,5)1(6)7/h2-7H,9H2,1H3;(H,6,7).
What are the key properties of 1-phenylethylazanium;2,2,2-trifluoroacetate?
1-phenylethylazanium;2,2,2-trifluoroacetate has a molecular weight of 235.21 g/mol, XLogP of 0.29, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylethylazanium;2,2,2-trifluoroacetate is sourced from PubChem (CID 71673357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).