1-[(4-fluorophenyl)methyl]-1,4-dimethyl-2-oxo-7-(trifluoromethyl)quinolin-1-ium-3-carboxylic acid

C20H16F4NO3+ — CID 123396274

IUPAC1-[(4-fluorophenyl)methyl]-1,4-dimethyl-2-oxo-7-(trifluoromethyl)quinolin-1-ium-3-carboxylic acid
SMILESCC1=C(C(=O)O)C(=O)[N+](C)(Cc2ccc(F)cc2)c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C20H15F4NO3/c1-11-15-8-5-13(20(22,23)24)9-16(15)25(2,18(26)17(11)19(27)28)10-12-3-6-14(21)7-4-12/h3-9H,10H2,1-2H3/p+1
InChIKeyVTXSCUVYAQDRRH-UHFFFAOYSA-O
MW394.34 g/mol
LogP4.38
Rot. Bonds3

About 1-[(4-fluorophenyl)methyl]-1,4-dimethyl-2-oxo-7-(trifluoromethyl)quinolin-1-ium-3-carboxylic acid

1-[(4-fluorophenyl)methyl]-1,4-dimethyl-2-oxo-7-(trifluoromethyl)quinolin-1-ium-3-carboxylic acid (PubChem CID 123396274) has the molecular formula C20H16F4NO3+ and a molecular weight of 394.34 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-1,4-dimethyl-2-oxo-7-(trifluoromethyl)quinolin-1-ium-3-carboxylic acid.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-1,4-dimethyl-2-oxo-7-(trifluoromethyl)quinolin-1-ium-3-carboxylic acid
PubChem CID123396274
Molecular FormulaC20H16F4NO3+
Molecular Weight394.34 g/mol
Exact Mass394.11
IUPAC Name1-[(4-fluorophenyl)methyl]-1,4-dimethyl-2-oxo-7-(trifluoromethyl)quinolin-1-ium-3-carboxylic acid
SMILESCC1=C(C(=O)O)C(=O)[N+](C)(Cc2ccc(F)cc2)c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C20H15F4NO3/c1-11-15-8-5-13(20(22,23)24)9-16(15)25(2,18(26)17(11)19(27)28)10-12-3-6-14(21)7-4-12/h3-9H,10H2,1-2H3/p+1
InChIKeyVTXSCUVYAQDRRH-UHFFFAOYSA-O
XLogP4.38
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.34
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 1-[(4-fluorophenyl)methyl]-1,4-dimethyl-2-oxo-7-(trifluoromethyl)quinolin-1-ium-3-carboxylic acid 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 1-[(4-fluorophenyl)methyl]-1,4-dimethyl-2-oxo-7-(trifluoromethyl)quinolin-1-ium-3-carboxylic acid?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-1,4-dimethyl-2-oxo-7-(trifluoromethyl)quinolin-1-ium-3-carboxylic acid (CID 123396274) is 1-[(4-fluorophenyl)methyl]-1,4-dimethyl-2-oxo-7-(trifluoromethyl)quinolin-1-ium-3-carboxylic acid.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-1,4-dimethyl-2-oxo-7-(trifluoromethyl)quinolin-1-ium-3-carboxylic acid?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-1,4-dimethyl-2-oxo-7-(trifluoromethyl)quinolin-1-ium-3-carboxylic acid is CC1=C(C(=O)O)C(=O)[N+](C)(Cc2ccc(F)cc2)c2cc(C(F)(F)F)ccc21.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-1,4-dimethyl-2-oxo-7-(trifluoromethyl)quinolin-1-ium-3-carboxylic acid?
The InChIKey is VTXSCUVYAQDRRH-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H15F4NO3/c1-11-15-8-5-13(20(22,23)24)9-16(15)25(2,18(26)17(11)19(27)28)10-12-3-6-14(21)7-4-12/h3-9H,10H2,1-2H3/p+1.
What are the key properties of 1-[(4-fluorophenyl)methyl]-1,4-dimethyl-2-oxo-7-(trifluoromethyl)quinolin-1-ium-3-carboxylic acid?
1-[(4-fluorophenyl)methyl]-1,4-dimethyl-2-oxo-7-(trifluoromethyl)quinolin-1-ium-3-carboxylic acid has a molecular weight of 394.34 g/mol, XLogP of 4.38, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-1,4-dimethyl-2-oxo-7-(trifluoromethyl)quinolin-1-ium-3-carboxylic acid is sourced from PubChem (CID 123396274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).