[4-carboxy-3-(trifluoromethyl)phenyl]-trimethylazanium

C11H13F3NO2+ — CID 87200170

IUPAC[4-carboxy-3-(trifluoromethyl)phenyl]-trimethylazanium
SMILESC[N+](C)(C)c1ccc(C(=O)O)c(C(F)(F)F)c1
InChIInChI=1S/C11H12F3NO2/c1-15(2,3)7-4-5-8(10(16)17)9(6-7)11(12,13)14/h4-6H,1-3H3/p+1
InChIKeyYSKVPGLQZODGNS-UHFFFAOYSA-O
MW248.22 g/mol
LogP2.60
Rot. Bonds2

About [4-carboxy-3-(trifluoromethyl)phenyl]-trimethylazanium

[4-carboxy-3-(trifluoromethyl)phenyl]-trimethylazanium (PubChem CID 87200170) has the molecular formula C11H13F3NO2+ and a molecular weight of 248.22 g/mol. Its IUPAC name is [4-carboxy-3-(trifluoromethyl)phenyl]-trimethylazanium.

Molecular Properties

Compound Name[4-carboxy-3-(trifluoromethyl)phenyl]-trimethylazanium
PubChem CID87200170
Molecular FormulaC11H13F3NO2+
Molecular Weight248.22 g/mol
Exact Mass248.09
IUPAC Name[4-carboxy-3-(trifluoromethyl)phenyl]-trimethylazanium
SMILESC[N+](C)(C)c1ccc(C(=O)O)c(C(F)(F)F)c1
InChIInChI=1S/C11H12F3NO2/c1-15(2,3)7-4-5-8(10(16)17)9(6-7)11(12,13)14/h4-6H,1-3H3/p+1
InChIKeyYSKVPGLQZODGNS-UHFFFAOYSA-O
XLogP2.60
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.22
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze [4-carboxy-3-(trifluoromethyl)phenyl]-trimethylazanium with MolForge

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

Launch Full Analysis

Related Compounds

[3-carboxy-4-(trifluoromethyl)phenyl]-trimethylazanium;trifluoromethanesulfonic acid
CID 87200181
[3-carboxy-4-(trifluoromethyl)phenyl]-trimethylazanium;trifluoromethanesulfonate
CID 141202974
(4-carboxy-3-fluorophenyl)-trimethylazanium;trifluoromethanesulfonic acid
CID 87200240
4-Fluoro-2-(trifluoromethyl)benzoic acid, sodium salt
CID 178187701
4-(4-methylphenyl)-2-(trifluoromethyl)benzoic acid
CID 107333213
(4-carboxy-3-cyanophenyl)-trimethylazanium;trifluoromethanesulfonate
CID 141202988
(4-carboxy-3-nitrophenyl)-trimethylazanium;trifluoromethanesulfonic acid
CID 87200167
(3-carboxy-4-methylsulfonylphenyl)-trimethylazanium;trifluoromethanesulfonic acid
CID 87200213
4-[2-[4-carboxy-3-(trifluoromethyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(trifluoromethyl)benzoic acid
CID 22908511
4-(methoxymethyl)-2-(trifluoromethyl)benzoic acid
CID 117220672
4-(4-methoxyphenyl)-2-(trifluoromethyl)benzoic acid
CID 107333222
4-(4-methylphenyl)sulfanyl-2-(trifluoromethyl)benzoic acid
CID 63515253

Frequently Asked Questions

What is the IUPAC name of [4-carboxy-3-(trifluoromethyl)phenyl]-trimethylazanium?
The IUPAC name of [4-carboxy-3-(trifluoromethyl)phenyl]-trimethylazanium (CID 87200170) is [4-carboxy-3-(trifluoromethyl)phenyl]-trimethylazanium.
What is the SMILES notation for [4-carboxy-3-(trifluoromethyl)phenyl]-trimethylazanium?
The canonical SMILES for [4-carboxy-3-(trifluoromethyl)phenyl]-trimethylazanium is C[N+](C)(C)c1ccc(C(=O)O)c(C(F)(F)F)c1.
What is the InChIKey of [4-carboxy-3-(trifluoromethyl)phenyl]-trimethylazanium?
The InChIKey is YSKVPGLQZODGNS-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H12F3NO2/c1-15(2,3)7-4-5-8(10(16)17)9(6-7)11(12,13)14/h4-6H,1-3H3/p+1.
What are the key properties of [4-carboxy-3-(trifluoromethyl)phenyl]-trimethylazanium?
[4-carboxy-3-(trifluoromethyl)phenyl]-trimethylazanium has a molecular weight of 248.22 g/mol, XLogP of 2.60, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [4-carboxy-3-(trifluoromethyl)phenyl]-trimethylazanium is sourced from PubChem (CID 87200170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).