6,7-dimethoxy-4-[3-(trifluoromethyl)anilino]quinoline-3-carbonitrile

C19H14F3N3O2 — CID 5328842

IUPAC6,7-dimethoxy-4-[3-(trifluoromethyl)anilino]quinoline-3-carbonitrile
SMILESCOc1cc2ncc(C#N)c(Nc3cccc(C(F)(F)F)c3)c2cc1OC
InChIInChI=1S/C19H14F3N3O2/c1-26-16-7-14-15(8-17(16)27-2)24-10-11(9-23)18(14)25-13-5-3-4-12(6-13)19(20,21)22/h3-8,10H,1-2H3,(H,24,25)
InChIKeyNPVUUFCFLLPVCM-UHFFFAOYSA-N
MW373.33 g/mol
LogP4.89
Rot. Bonds4

About 6,7-dimethoxy-4-[3-(trifluoromethyl)anilino]quinoline-3-carbonitrile

6,7-dimethoxy-4-[3-(trifluoromethyl)anilino]quinoline-3-carbonitrile (PubChem CID 5328842) has the molecular formula C19H14F3N3O2 and a molecular weight of 373.33 g/mol. Its IUPAC name is 6,7-dimethoxy-4-[3-(trifluoromethyl)anilino]quinoline-3-carbonitrile.

Molecular Properties

Compound Name6,7-dimethoxy-4-[3-(trifluoromethyl)anilino]quinoline-3-carbonitrile
PubChem CID5328842
Molecular FormulaC19H14F3N3O2
Molecular Weight373.33 g/mol
Exact Mass373.10
IUPAC Name6,7-dimethoxy-4-[3-(trifluoromethyl)anilino]quinoline-3-carbonitrile
SMILESCOc1cc2ncc(C#N)c(Nc3cccc(C(F)(F)F)c3)c2cc1OC
InChIInChI=1S/C19H14F3N3O2/c1-26-16-7-14-15(8-17(16)27-2)24-10-11(9-23)18(14)25-13-5-3-4-12(6-13)19(20,21)22/h3-8,10H,1-2H3,(H,24,25)
InChIKeyNPVUUFCFLLPVCM-UHFFFAOYSA-N
XLogP4.89
TPSA67.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.33
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-4-[3-(trifluoromethyl)anilino]quinoline-3-carbonitrile?
The IUPAC name of 6,7-dimethoxy-4-[3-(trifluoromethyl)anilino]quinoline-3-carbonitrile (CID 5328842) is 6,7-dimethoxy-4-[3-(trifluoromethyl)anilino]quinoline-3-carbonitrile.
What is the SMILES notation for 6,7-dimethoxy-4-[3-(trifluoromethyl)anilino]quinoline-3-carbonitrile?
The canonical SMILES for 6,7-dimethoxy-4-[3-(trifluoromethyl)anilino]quinoline-3-carbonitrile is COc1cc2ncc(C#N)c(Nc3cccc(C(F)(F)F)c3)c2cc1OC.
What is the InChIKey of 6,7-dimethoxy-4-[3-(trifluoromethyl)anilino]quinoline-3-carbonitrile?
The InChIKey is NPVUUFCFLLPVCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3N3O2/c1-26-16-7-14-15(8-17(16)27-2)24-10-11(9-23)18(14)25-13-5-3-4-12(6-13)19(20,21)22/h3-8,10H,1-2H3,(H,24,25).
What are the key properties of 6,7-dimethoxy-4-[3-(trifluoromethyl)anilino]quinoline-3-carbonitrile?
6,7-dimethoxy-4-[3-(trifluoromethyl)anilino]quinoline-3-carbonitrile has a molecular weight of 373.33 g/mol, XLogP of 4.89, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-4-[3-(trifluoromethyl)anilino]quinoline-3-carbonitrile is sourced from PubChem (CID 5328842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).