methyl 3,6-dimethyl-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylate

C20H16F3NO2 — CID 71203264

IUPACmethyl 3,6-dimethyl-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylate
SMILESCOC(=O)c1c(C)c(-c2cccc(C(F)(F)F)c2)nc2ccc(C)cc12
InChIInChI=1S/C20H16F3NO2/c1-11-7-8-16-15(9-11)17(19(25)26-3)12(2)18(24-16)13-5-4-6-14(10-13)20(21,22)23/h4-10H,1-3H3
InChIKeyJXNLXAQOMOJXHE-UHFFFAOYSA-N
MW359.35 g/mol
LogP5.32
Rot. Bonds2

About methyl 3,6-dimethyl-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylate

methyl 3,6-dimethyl-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylate (PubChem CID 71203264) has the molecular formula C20H16F3NO2 and a molecular weight of 359.35 g/mol. Its IUPAC name is methyl 3,6-dimethyl-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylate.

Molecular Properties

Compound Namemethyl 3,6-dimethyl-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylate
PubChem CID71203264
Molecular FormulaC20H16F3NO2
Molecular Weight359.35 g/mol
Exact Mass359.11
IUPAC Namemethyl 3,6-dimethyl-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylate
SMILESCOC(=O)c1c(C)c(-c2cccc(C(F)(F)F)c2)nc2ccc(C)cc12
InChIInChI=1S/C20H16F3NO2/c1-11-7-8-16-15(9-11)17(19(25)26-3)12(2)18(24-16)13-5-4-6-14(10-13)20(21,22)23/h4-10H,1-3H3
InChIKeyJXNLXAQOMOJXHE-UHFFFAOYSA-N
XLogP5.32
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.35
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 7-chloro-3-methyl-6-methylsulfanyl-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylate
CID 67384097
methyl 6-bromo-7-methoxy-3-methyl-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylate
CID 67384067
methyl 6-fluoro-3-methyl-7-propan-2-yloxy-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylate
CID 67383981
methyl 3-methyl-7-propoxy-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylate
CID 67384427
3-methyl-6-sulfo-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid
CID 87379849
6-chloro-7-methoxy-3-methyl-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid
CID 67383887
methyl 6-methylsulfonyl-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylate
CID 151693176
methyl 2-(trifluoromethyl)-6-[3-(trifluoromethyl)phenyl]benzoate
CID 134622903
methyl 5-chloro-6-[3-(trifluoromethyl)phenyl]pyridine-2-carboxylate
CID 134635513
methyl 5-fluoro-6-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylate
CID 131871458
methyl 2,3,5,6-tetrafluoro-4-[3-(trifluoromethyl)phenyl]benzoate
CID 118820898
methyl 2-methyl-6-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylate
CID 69039624

Frequently Asked Questions

What is the IUPAC name of methyl 3,6-dimethyl-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylate?
The IUPAC name of methyl 3,6-dimethyl-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylate (CID 71203264) is methyl 3,6-dimethyl-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylate.
What is the SMILES notation for methyl 3,6-dimethyl-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylate?
The canonical SMILES for methyl 3,6-dimethyl-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylate is COC(=O)c1c(C)c(-c2cccc(C(F)(F)F)c2)nc2ccc(C)cc12.
What is the InChIKey of methyl 3,6-dimethyl-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylate?
The InChIKey is JXNLXAQOMOJXHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3NO2/c1-11-7-8-16-15(9-11)17(19(25)26-3)12(2)18(24-16)13-5-4-6-14(10-13)20(21,22)23/h4-10H,1-3H3.
What are the key properties of methyl 3,6-dimethyl-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylate?
methyl 3,6-dimethyl-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylate has a molecular weight of 359.35 g/mol, XLogP of 5.32, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,6-dimethyl-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylate is sourced from PubChem (CID 71203264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).