methyl 2-chloro-8-(trifluoromethyl)quinoline-3-carboxylate

C12H7ClF3NO2 — CID 117246678

IUPACmethyl 2-chloro-8-(trifluoromethyl)quinoline-3-carboxylate
SMILESCOC(=O)c1cc2cccc(C(F)(F)F)c2nc1Cl
InChIInChI=1S/C12H7ClF3NO2/c1-19-11(18)7-5-6-3-2-4-8(12(14,15)16)9(6)17-10(7)13/h2-5H,1H3
InChIKeySPOLGSPAZQOFEI-UHFFFAOYSA-N
MW289.64 g/mol
LogP3.69
Rot. Bonds1

About methyl 2-chloro-8-(trifluoromethyl)quinoline-3-carboxylate

methyl 2-chloro-8-(trifluoromethyl)quinoline-3-carboxylate (PubChem CID 117246678) has the molecular formula C12H7ClF3NO2 and a molecular weight of 289.64 g/mol. Its IUPAC name is methyl 2-chloro-8-(trifluoromethyl)quinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-chloro-8-(trifluoromethyl)quinoline-3-carboxylate
PubChem CID117246678
Molecular FormulaC12H7ClF3NO2
Molecular Weight289.64 g/mol
Exact Mass289.01
IUPAC Namemethyl 2-chloro-8-(trifluoromethyl)quinoline-3-carboxylate
SMILESCOC(=O)c1cc2cccc(C(F)(F)F)c2nc1Cl
InChIInChI=1S/C12H7ClF3NO2/c1-19-11(18)7-5-6-3-2-4-8(12(14,15)16)9(6)17-10(7)13/h2-5H,1H3
InChIKeySPOLGSPAZQOFEI-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

2-chloro-3-methoxy-8-(trifluoromethyl)quinoline
CID 117246675
methyl 2-chloro-5-methyl-6-(trifluoromethyl)pyridine-3-carboxylate
CID 169249189
methyl 2-chloro-5-(difluoromethyl)-6-(trifluoromethyl)pyridine-3-carboxylate
CID 134678273
methyl 2-(trifluoromethyl)benzoate
CID 2775578
methyl 2-chloro-6-(trifluoromethyl)pyridine-3-carboxylate
CID 46311111
methyl 6-chloro-8-(trifluoromethyl)quinoline-2-carboxylate
CID 82250624
methyl 2-[4-chloro-2-(trifluoromethyl)phenyl]-1H-benzimidazole-4-carboxylate
CID 67201064
3-chloro-2,8-bis(trifluoromethyl)quinoline
CID 22730365
methyl 3-tert-butylnaphthalene-2-carboxylate
CID 58452214
methyl 2-hydrazinyl-3-(trifluoromethyl)benzoate
CID 170909561
methyl 2-amino-8-fluoroquinoline-3-carboxylate
CID 135392236
methyl 2,6-dichloro-5-methylpyridine-3-carboxylate
CID 14364375

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-8-(trifluoromethyl)quinoline-3-carboxylate?
The IUPAC name of methyl 2-chloro-8-(trifluoromethyl)quinoline-3-carboxylate (CID 117246678) is methyl 2-chloro-8-(trifluoromethyl)quinoline-3-carboxylate.
What is the SMILES notation for methyl 2-chloro-8-(trifluoromethyl)quinoline-3-carboxylate?
The canonical SMILES for methyl 2-chloro-8-(trifluoromethyl)quinoline-3-carboxylate is COC(=O)c1cc2cccc(C(F)(F)F)c2nc1Cl.
What is the InChIKey of methyl 2-chloro-8-(trifluoromethyl)quinoline-3-carboxylate?
The InChIKey is SPOLGSPAZQOFEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7ClF3NO2/c1-19-11(18)7-5-6-3-2-4-8(12(14,15)16)9(6)17-10(7)13/h2-5H,1H3.
What are the key properties of methyl 2-chloro-8-(trifluoromethyl)quinoline-3-carboxylate?
methyl 2-chloro-8-(trifluoromethyl)quinoline-3-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 2-chloro-8-(trifluoromethyl)quinoline-3-carboxylate is sourced from PubChem (CID 117246678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).