6-fluoro-2-methyl-4-[(2,3,6-trichlorophenyl)methylamino]quinoline-8-carboxamide

C18H13Cl3FN3O — CID 91827499

IUPAC6-fluoro-2-methyl-4-[(2,3,6-trichlorophenyl)methylamino]quinoline-8-carboxamide
SMILESCc1cc(NCc2c(Cl)ccc(Cl)c2Cl)c2cc(F)cc(C(N)=O)c2n1
InChIInChI=1S/C18H13Cl3FN3O/c1-8-4-15(24-7-12-13(19)2-3-14(20)16(12)21)10-5-9(22)6-11(18(23)26)17(10)25-8/h2-6H,7H2,1H3,(H2,23,26)(H,24,25)
InChIKeyCFRVEJULVHOSOC-UHFFFAOYSA-N
MW412.68 g/mol
LogP5.35
Rot. Bonds4

About 6-fluoro-2-methyl-4-[(2,3,6-trichlorophenyl)methylamino]quinoline-8-carboxamide

6-fluoro-2-methyl-4-[(2,3,6-trichlorophenyl)methylamino]quinoline-8-carboxamide (PubChem CID 91827499) has the molecular formula C18H13Cl3FN3O and a molecular weight of 412.68 g/mol. Its IUPAC name is 6-fluoro-2-methyl-4-[(2,3,6-trichlorophenyl)methylamino]quinoline-8-carboxamide.

Molecular Properties

Compound Name6-fluoro-2-methyl-4-[(2,3,6-trichlorophenyl)methylamino]quinoline-8-carboxamide
PubChem CID91827499
Molecular FormulaC18H13Cl3FN3O
Molecular Weight412.68 g/mol
Exact Mass411.01
IUPAC Name6-fluoro-2-methyl-4-[(2,3,6-trichlorophenyl)methylamino]quinoline-8-carboxamide
SMILESCc1cc(NCc2c(Cl)ccc(Cl)c2Cl)c2cc(F)cc(C(N)=O)c2n1
InChIInChI=1S/C18H13Cl3FN3O/c1-8-4-15(24-7-12-13(19)2-3-14(20)16(12)21)10-5-9(22)6-11(18(23)26)17(10)25-8/h2-6H,7H2,1H3,(H2,23,26)(H,24,25)
InChIKeyCFRVEJULVHOSOC-UHFFFAOYSA-N
XLogP5.35
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.68
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-2-methyl-4-[(2,3,6-trichlorophenyl)methylamino]quinoline-8-carboxamide?
The IUPAC name of 6-fluoro-2-methyl-4-[(2,3,6-trichlorophenyl)methylamino]quinoline-8-carboxamide (CID 91827499) is 6-fluoro-2-methyl-4-[(2,3,6-trichlorophenyl)methylamino]quinoline-8-carboxamide.
What is the SMILES notation for 6-fluoro-2-methyl-4-[(2,3,6-trichlorophenyl)methylamino]quinoline-8-carboxamide?
The canonical SMILES for 6-fluoro-2-methyl-4-[(2,3,6-trichlorophenyl)methylamino]quinoline-8-carboxamide is Cc1cc(NCc2c(Cl)ccc(Cl)c2Cl)c2cc(F)cc(C(N)=O)c2n1.
What is the InChIKey of 6-fluoro-2-methyl-4-[(2,3,6-trichlorophenyl)methylamino]quinoline-8-carboxamide?
The InChIKey is CFRVEJULVHOSOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13Cl3FN3O/c1-8-4-15(24-7-12-13(19)2-3-14(20)16(12)21)10-5-9(22)6-11(18(23)26)17(10)25-8/h2-6H,7H2,1H3,(H2,23,26)(H,24,25).
What are the key properties of 6-fluoro-2-methyl-4-[(2,3,6-trichlorophenyl)methylamino]quinoline-8-carboxamide?
6-fluoro-2-methyl-4-[(2,3,6-trichlorophenyl)methylamino]quinoline-8-carboxamide has a molecular weight of 412.68 g/mol, XLogP of 5.35, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-2-methyl-4-[(2,3,6-trichlorophenyl)methylamino]quinoline-8-carboxamide is sourced from PubChem (CID 91827499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).