(2,3-dimethylphenyl)azanium;2,2,2-trifluoroacetate

C10H12F3NO2 — CID 67300044

IUPAC(2,3-dimethylphenyl)azanium;2,2,2-trifluoroacetate
SMILESCc1cccc([NH3+])c1C.O=C([O-])C(F)(F)F
InChIInChI=1S/C8H11N.C2HF3O2/c1-6-4-3-5-8(9)7(6)2;3-2(4,5)1(6)7/h3-5H,9H2,1-2H3;(H,6,7)
InChIKeyCMJQUPDZWFIAJO-UHFFFAOYSA-N
MW235.20 g/mol
LogP0.48
Rot. Bonds

About (2,3-dimethylphenyl)azanium;2,2,2-trifluoroacetate

(2,3-dimethylphenyl)azanium;2,2,2-trifluoroacetate (PubChem CID 67300044) has the molecular formula C10H12F3NO2 and a molecular weight of 235.20 g/mol. Its IUPAC name is (2,3-dimethylphenyl)azanium;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name(2,3-dimethylphenyl)azanium;2,2,2-trifluoroacetate
PubChem CID67300044
Molecular FormulaC10H12F3NO2
Molecular Weight235.20 g/mol
Exact Mass235.08
IUPAC Name(2,3-dimethylphenyl)azanium;2,2,2-trifluoroacetate
SMILESCc1cccc([NH3+])c1C.O=C([O-])C(F)(F)F
InChIInChI=1S/C8H11N.C2HF3O2/c1-6-4-3-5-8(9)7(6)2;3-2(4,5)1(6)7/h3-5H,9H2,1-2H3;(H,6,7)
InChIKeyCMJQUPDZWFIAJO-UHFFFAOYSA-N
XLogP0.48
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.20
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (2,3-dimethylphenyl)azanium;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 (2,3-dimethylphenyl)azanium;2,2,2-trifluoroacetate?
The IUPAC name of (2,3-dimethylphenyl)azanium;2,2,2-trifluoroacetate (CID 67300044) is (2,3-dimethylphenyl)azanium;2,2,2-trifluoroacetate.
What is the SMILES notation for (2,3-dimethylphenyl)azanium;2,2,2-trifluoroacetate?
The canonical SMILES for (2,3-dimethylphenyl)azanium;2,2,2-trifluoroacetate is Cc1cccc([NH3+])c1C.O=C([O-])C(F)(F)F.
What is the InChIKey of (2,3-dimethylphenyl)azanium;2,2,2-trifluoroacetate?
The InChIKey is CMJQUPDZWFIAJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N.C2HF3O2/c1-6-4-3-5-8(9)7(6)2;3-2(4,5)1(6)7/h3-5H,9H2,1-2H3;(H,6,7).
What are the key properties of (2,3-dimethylphenyl)azanium;2,2,2-trifluoroacetate?
(2,3-dimethylphenyl)azanium;2,2,2-trifluoroacetate has a molecular weight of 235.20 g/mol, XLogP of 0.48, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dimethylphenyl)azanium;2,2,2-trifluoroacetate is sourced from PubChem (CID 67300044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).