2-(3-methylphenyl)-6-(trifluoromethoxy)quinoline-4-carboxylic acid

C18H12F3NO3 — CID 4272780

IUPAC2-(3-methylphenyl)-6-(trifluoromethoxy)quinoline-4-carboxylic acid
SMILESCc1cccc(-c2cc(C(=O)O)c3cc(OC(F)(F)F)ccc3n2)c1
InChIInChI=1S/C18H12F3NO3/c1-10-3-2-4-11(7-10)16-9-14(17(23)24)13-8-12(25-18(19,20)21)5-6-15(13)22-16/h2-9H,1H3,(H,23,24)
InChIKeyJOKMXYTVSNYKFB-UHFFFAOYSA-N
MW347.29 g/mol
LogP4.81
Rot. Bonds3

About 2-(3-methylphenyl)-6-(trifluoromethoxy)quinoline-4-carboxylic acid

2-(3-methylphenyl)-6-(trifluoromethoxy)quinoline-4-carboxylic acid (PubChem CID 4272780) has the molecular formula C18H12F3NO3 and a molecular weight of 347.29 g/mol. Its IUPAC name is 2-(3-methylphenyl)-6-(trifluoromethoxy)quinoline-4-carboxylic acid.

Molecular Properties

Compound Name2-(3-methylphenyl)-6-(trifluoromethoxy)quinoline-4-carboxylic acid
PubChem CID4272780
Molecular FormulaC18H12F3NO3
Molecular Weight347.29 g/mol
Exact Mass347.08
IUPAC Name2-(3-methylphenyl)-6-(trifluoromethoxy)quinoline-4-carboxylic acid
SMILESCc1cccc(-c2cc(C(=O)O)c3cc(OC(F)(F)F)ccc3n2)c1
InChIInChI=1S/C18H12F3NO3/c1-10-3-2-4-11(7-10)16-9-14(17(23)24)13-8-12(25-18(19,20)21)5-6-15(13)22-16/h2-9H,1H3,(H,23,24)
InChIKeyJOKMXYTVSNYKFB-UHFFFAOYSA-N
XLogP4.81
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.29
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-chlorophenyl)-6-(trifluoromethoxy)quinoline-4-carboxylic acid
CID 3536626
2-(3,4-dimethylphenyl)-6-(trifluoromethoxy)quinoline-4-carboxylic acid
CID 4223701
2-(4-ethylphenyl)-6-(trifluoromethoxy)quinoline-4-carboxylic acid
CID 4303527
2-(5-methylthiophen-2-yl)-6-(trifluoromethoxy)quinoline-4-carboxylic acid
CID 3918730
2-[3-[3-(trifluoromethoxy)phenyl]phenyl]quinoline-4-carboxylic acid
CID 162785666
6-chloro-2-(3-methylphenyl)quinoline-4-carboxylic acid
CID 3348265
7-methoxy-2-[4-(trifluoromethoxy)phenyl]quinoline-4-carboxylic acid
CID 18073526
6-methyl-2-[3-(2-methylpropoxy)phenyl]quinoline-4-carboxylic acid
CID 842809
6-acetamido-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid
CID 18073448
2-phenyl-5-(trifluoromethoxy)benzoic acid
CID 146035183
N-hydroxy-2-methyl-6-(trifluoromethoxy)quinoline-4-carboxamide
CID 82574511
2-[4-(3-ethoxyphenyl)phenyl]-6-(trifluoromethyl)quinoline-4-carboxylic acid
CID 153380369

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylphenyl)-6-(trifluoromethoxy)quinoline-4-carboxylic acid?
The IUPAC name of 2-(3-methylphenyl)-6-(trifluoromethoxy)quinoline-4-carboxylic acid (CID 4272780) is 2-(3-methylphenyl)-6-(trifluoromethoxy)quinoline-4-carboxylic acid.
What is the SMILES notation for 2-(3-methylphenyl)-6-(trifluoromethoxy)quinoline-4-carboxylic acid?
The canonical SMILES for 2-(3-methylphenyl)-6-(trifluoromethoxy)quinoline-4-carboxylic acid is Cc1cccc(-c2cc(C(=O)O)c3cc(OC(F)(F)F)ccc3n2)c1.
What is the InChIKey of 2-(3-methylphenyl)-6-(trifluoromethoxy)quinoline-4-carboxylic acid?
The InChIKey is JOKMXYTVSNYKFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F3NO3/c1-10-3-2-4-11(7-10)16-9-14(17(23)24)13-8-12(25-18(19,20)21)5-6-15(13)22-16/h2-9H,1H3,(H,23,24).
What are the key properties of 2-(3-methylphenyl)-6-(trifluoromethoxy)quinoline-4-carboxylic acid?
2-(3-methylphenyl)-6-(trifluoromethoxy)quinoline-4-carboxylic acid has a molecular weight of 347.29 g/mol, XLogP of 4.81, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylphenyl)-6-(trifluoromethoxy)quinoline-4-carboxylic acid is sourced from PubChem (CID 4272780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).