methyl 6-chloro-8-(trifluoromethyl)quinoline-2-carboxylate

C12H7ClF3NO2 — CID 82250624

IUPACmethyl 6-chloro-8-(trifluoromethyl)quinoline-2-carboxylate
SMILESCOC(=O)c1ccc2cc(Cl)cc(C(F)(F)F)c2n1
InChIInChI=1S/C12H7ClF3NO2/c1-19-11(18)9-3-2-6-4-7(13)5-8(10(6)17-9)12(14,15)16/h2-5H,1H3
InChIKeyNKLLAOUHTNZQNP-UHFFFAOYSA-N
MW289.64 g/mol
LogP3.69
Rot. Bonds1

About methyl 6-chloro-8-(trifluoromethyl)quinoline-2-carboxylate

methyl 6-chloro-8-(trifluoromethyl)quinoline-2-carboxylate (PubChem CID 82250624) has the molecular formula C12H7ClF3NO2 and a molecular weight of 289.64 g/mol. Its IUPAC name is methyl 6-chloro-8-(trifluoromethyl)quinoline-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-chloro-8-(trifluoromethyl)quinoline-2-carboxylate
PubChem CID82250624
Molecular FormulaC12H7ClF3NO2
Molecular Weight289.64 g/mol
Exact Mass289.01
IUPAC Namemethyl 6-chloro-8-(trifluoromethyl)quinoline-2-carboxylate
SMILESCOC(=O)c1ccc2cc(Cl)cc(C(F)(F)F)c2n1
InChIInChI=1S/C12H7ClF3NO2/c1-19-11(18)9-3-2-6-4-7(13)5-8(10(6)17-9)12(14,15)16/h2-5H,1H3
InChIKeyNKLLAOUHTNZQNP-UHFFFAOYSA-N
XLogP3.69
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.64
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 6-chloro-8-iodoquinoline-2-carboxylate
CID 107629381
methyl 6-amino-5-(trifluoromethyl)pyridine-2-carboxylate
CID 131465361
methyl 2-chloro-8-(trifluoromethyl)quinoline-3-carboxylate
CID 117246678
methyl 7-chloro-8-fluoroquinoline-2-carboxylate
CID 102941458
methyl 6-[[4-chloro-2-(trifluoromethyl)phenoxy]methyl]pyridine-2-carboxylate
CID 155153757
methyl 7-chloro-8-methylquinoline-2-carboxylate
CID 102941507
methyl 6-(trifluoromethyl)quinoline-2-carboxylate
CID 82245392
methyl 5-chloro-8-fluoroquinoline-2-carboxylate
CID 102941497
methyl 6-chloro-5-(2,4,6-trichlorophenyl)pyridine-2-carboxylate
CID 134636636
methyl 5-chloro-6-[3-(trifluoromethyl)phenyl]pyridine-2-carboxylate
CID 134635513
methyl 5-iodo-6-(trifluoromethyl)pyridine-2-carboxylate
CID 131297984
methyl 8-sulfanylquinoline-2-carboxylate
CID 13378243

Frequently Asked Questions

What is the IUPAC name of methyl 6-chloro-8-(trifluoromethyl)quinoline-2-carboxylate?
The IUPAC name of methyl 6-chloro-8-(trifluoromethyl)quinoline-2-carboxylate (CID 82250624) is methyl 6-chloro-8-(trifluoromethyl)quinoline-2-carboxylate.
What is the SMILES notation for methyl 6-chloro-8-(trifluoromethyl)quinoline-2-carboxylate?
The canonical SMILES for methyl 6-chloro-8-(trifluoromethyl)quinoline-2-carboxylate is COC(=O)c1ccc2cc(Cl)cc(C(F)(F)F)c2n1.
What is the InChIKey of methyl 6-chloro-8-(trifluoromethyl)quinoline-2-carboxylate?
The InChIKey is NKLLAOUHTNZQNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7ClF3NO2/c1-19-11(18)9-3-2-6-4-7(13)5-8(10(6)17-9)12(14,15)16/h2-5H,1H3.
What are the key properties of methyl 6-chloro-8-(trifluoromethyl)quinoline-2-carboxylate?
methyl 6-chloro-8-(trifluoromethyl)quinoline-2-carboxylate has a molecular weight of 289.64 g/mol, XLogP of 3.69, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-chloro-8-(trifluoromethyl)quinoline-2-carboxylate is sourced from PubChem (CID 82250624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).