(4-acetylphenyl)methylazanium;2,2,2-trifluoroacetate

C11H12F3NO3 — CID 87296912

IUPAC(4-acetylphenyl)methylazanium;2,2,2-trifluoroacetate
SMILESCC(=O)c1ccc(C[NH3+])cc1.O=C([O-])C(F)(F)F
InChIInChI=1S/C9H11NO.C2HF3O2/c1-7(11)9-4-2-8(6-10)3-5-9;3-2(4,5)1(6)7/h2-5H,6,10H2,1H3;(H,6,7)
InChIKeyIURCBKLNSGUTLV-UHFFFAOYSA-N
MW263.21 g/mol
LogP-0.07
Rot. Bonds2

About (4-acetylphenyl)methylazanium;2,2,2-trifluoroacetate

(4-acetylphenyl)methylazanium;2,2,2-trifluoroacetate (PubChem CID 87296912) has the molecular formula C11H12F3NO3 and a molecular weight of 263.21 g/mol. Its IUPAC name is (4-acetylphenyl)methylazanium;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name(4-acetylphenyl)methylazanium;2,2,2-trifluoroacetate
PubChem CID87296912
Molecular FormulaC11H12F3NO3
Molecular Weight263.21 g/mol
Exact Mass263.08
IUPAC Name(4-acetylphenyl)methylazanium;2,2,2-trifluoroacetate
SMILESCC(=O)c1ccc(C[NH3+])cc1.O=C([O-])C(F)(F)F
InChIInChI=1S/C9H11NO.C2HF3O2/c1-7(11)9-4-2-8(6-10)3-5-9;3-2(4,5)1(6)7/h2-5H,6,10H2,1H3;(H,6,7)
InChIKeyIURCBKLNSGUTLV-UHFFFAOYSA-N
XLogP-0.07
TPSA84.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.21
LogP ≤ 5-0.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4-acetylphenyl)methylazanium;2,2,2-trifluoroacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4-acetylphenyl)methylazanium;2,2,2-trifluoroacetate?
The IUPAC name of (4-acetylphenyl)methylazanium;2,2,2-trifluoroacetate (CID 87296912) is (4-acetylphenyl)methylazanium;2,2,2-trifluoroacetate.
What is the SMILES notation for (4-acetylphenyl)methylazanium;2,2,2-trifluoroacetate?
The canonical SMILES for (4-acetylphenyl)methylazanium;2,2,2-trifluoroacetate is CC(=O)c1ccc(C[NH3+])cc1.O=C([O-])C(F)(F)F.
What is the InChIKey of (4-acetylphenyl)methylazanium;2,2,2-trifluoroacetate?
The InChIKey is IURCBKLNSGUTLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO.C2HF3O2/c1-7(11)9-4-2-8(6-10)3-5-9;3-2(4,5)1(6)7/h2-5H,6,10H2,1H3;(H,6,7).
What are the key properties of (4-acetylphenyl)methylazanium;2,2,2-trifluoroacetate?
(4-acetylphenyl)methylazanium;2,2,2-trifluoroacetate has a molecular weight of 263.21 g/mol, XLogP of -0.07, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetylphenyl)methylazanium;2,2,2-trifluoroacetate is sourced from PubChem (CID 87296912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).