4-[[3-(trifluoromethyl)phenyl]methyl]quinoline-6-carboxylic acid

C18H12F3NO2 — CID 150084346

IUPAC4-[[3-(trifluoromethyl)phenyl]methyl]quinoline-6-carboxylic acid
SMILESO=C(O)c1ccc2nccc(Cc3cccc(C(F)(F)F)c3)c2c1
InChIInChI=1S/C18H12F3NO2/c19-18(20,21)14-3-1-2-11(9-14)8-12-6-7-22-16-5-4-13(17(23)24)10-15(12)16/h1-7,9-10H,8H2,(H,23,24)
InChIKeyDRXHTYNEOQKPKP-UHFFFAOYSA-N
MW331.29 g/mol
LogP4.54
Rot. Bonds3

About 4-[[3-(trifluoromethyl)phenyl]methyl]quinoline-6-carboxylic acid

4-[[3-(trifluoromethyl)phenyl]methyl]quinoline-6-carboxylic acid (PubChem CID 150084346) has the molecular formula C18H12F3NO2 and a molecular weight of 331.29 g/mol. Its IUPAC name is 4-[[3-(trifluoromethyl)phenyl]methyl]quinoline-6-carboxylic acid.

Molecular Properties

Compound Name4-[[3-(trifluoromethyl)phenyl]methyl]quinoline-6-carboxylic acid
PubChem CID150084346
Molecular FormulaC18H12F3NO2
Molecular Weight331.29 g/mol
Exact Mass331.08
IUPAC Name4-[[3-(trifluoromethyl)phenyl]methyl]quinoline-6-carboxylic acid
SMILESO=C(O)c1ccc2nccc(Cc3cccc(C(F)(F)F)c3)c2c1
InChIInChI=1S/C18H12F3NO2/c19-18(20,21)14-3-1-2-11(9-14)8-12-6-7-22-16-5-4-13(17(23)24)10-15(12)16/h1-7,9-10H,8H2,(H,23,24)
InChIKeyDRXHTYNEOQKPKP-UHFFFAOYSA-N
XLogP4.54
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.29
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4-[[3-(trifluoromethyl)phenyl]methyl]quinoline-6-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

Related Compounds

2-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine
CID 121010377
3-[6-[[3-(trifluoromethyl)phenyl]methyl]thieno[3,2-d]pyrimidin-4-yl]benzoic acid
CID 67185332
4-ethyl-6-(trifluoromethyl)quinoline
CID 123745234
2-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide
CID 67079639
3-[[6-(trifluoromethyl)quinolin-4-yl]amino]benzoic acid
CID 46397739
3-chloro-4-(quinolin-4-ylmethyl)benzoic acid
CID 81294252
N-[[3-(trifluoromethyl)phenyl]methyl]quinoline-6-carboxamide
CID 59192094
3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-benzothiazol-4-yl]benzoic acid
CID 68549695
1-[2-(aminomethyl)-4-pyridinyl]-2-[3-(trifluoromethyl)phenyl]ethanone
CID 116601811
2-(2-oxobut-3-enyl)-6-[[3-(trifluoromethyl)phenyl]methyl]benzoic acid
CID 167682714
methyl 3-(2-amino-4-pyridinyl)-4-[[3-(trifluoromethyl)phenyl]methyl]benzoate
CID 167646102
3-[[4-chloro-2-[6-[[3-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]phenyl]methyl]benzoic acid
CID 122525133

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(trifluoromethyl)phenyl]methyl]quinoline-6-carboxylic acid?
The IUPAC name of 4-[[3-(trifluoromethyl)phenyl]methyl]quinoline-6-carboxylic acid (CID 150084346) is 4-[[3-(trifluoromethyl)phenyl]methyl]quinoline-6-carboxylic acid.
What is the SMILES notation for 4-[[3-(trifluoromethyl)phenyl]methyl]quinoline-6-carboxylic acid?
The canonical SMILES for 4-[[3-(trifluoromethyl)phenyl]methyl]quinoline-6-carboxylic acid is O=C(O)c1ccc2nccc(Cc3cccc(C(F)(F)F)c3)c2c1.
What is the InChIKey of 4-[[3-(trifluoromethyl)phenyl]methyl]quinoline-6-carboxylic acid?
The InChIKey is DRXHTYNEOQKPKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F3NO2/c19-18(20,21)14-3-1-2-11(9-14)8-12-6-7-22-16-5-4-13(17(23)24)10-15(12)16/h1-7,9-10H,8H2,(H,23,24).
What are the key properties of 4-[[3-(trifluoromethyl)phenyl]methyl]quinoline-6-carboxylic acid?
4-[[3-(trifluoromethyl)phenyl]methyl]quinoline-6-carboxylic acid has a molecular weight of 331.29 g/mol, XLogP of 4.54, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(trifluoromethyl)phenyl]methyl]quinoline-6-carboxylic acid is sourced from PubChem (CID 150084346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).