6-methoxy-4-methyl-8-nitro-2-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]quinoline

C19H12F6N2O3 — CID 50993596

IUPAC6-methoxy-4-methyl-8-nitro-2-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]quinoline
SMILESCOc1cc([N+](=O)[O-])c2nc(C(F)(F)F)cc(C)c2c1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H12F6N2O3/c1-9-6-14(19(23,24)25)26-17-12(27(28)29)8-13(30-2)16(15(9)17)10-4-3-5-11(7-10)18(20,21)22/h3-8H,1-2H3
InChIKeyVCXDEVUYLPKUJD-UHFFFAOYSA-N
MW430.30 g/mol
LogP6.16
Rot. Bonds3

About 6-methoxy-4-methyl-8-nitro-2-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]quinoline

6-methoxy-4-methyl-8-nitro-2-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]quinoline (PubChem CID 50993596) has the molecular formula C19H12F6N2O3 and a molecular weight of 430.30 g/mol. Its IUPAC name is 6-methoxy-4-methyl-8-nitro-2-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]quinoline.

Molecular Properties

Compound Name6-methoxy-4-methyl-8-nitro-2-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]quinoline
PubChem CID50993596
Molecular FormulaC19H12F6N2O3
Molecular Weight430.30 g/mol
Exact Mass430.08
IUPAC Name6-methoxy-4-methyl-8-nitro-2-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]quinoline
SMILESCOc1cc([N+](=O)[O-])c2nc(C(F)(F)F)cc(C)c2c1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H12F6N2O3/c1-9-6-14(19(23,24)25)26-17-12(27(28)29)8-13(30-2)16(15(9)17)10-4-3-5-11(7-10)18(20,21)22/h3-8H,1-2H3
InChIKeyVCXDEVUYLPKUJD-UHFFFAOYSA-N
XLogP6.16
TPSA65.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.30
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-methoxy-4-methyl-8-nitro-2-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]quinoline?
The IUPAC name of 6-methoxy-4-methyl-8-nitro-2-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]quinoline (CID 50993596) is 6-methoxy-4-methyl-8-nitro-2-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]quinoline.
What is the SMILES notation for 6-methoxy-4-methyl-8-nitro-2-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]quinoline?
The canonical SMILES for 6-methoxy-4-methyl-8-nitro-2-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]quinoline is COc1cc([N+](=O)[O-])c2nc(C(F)(F)F)cc(C)c2c1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of 6-methoxy-4-methyl-8-nitro-2-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]quinoline?
The InChIKey is VCXDEVUYLPKUJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F6N2O3/c1-9-6-14(19(23,24)25)26-17-12(27(28)29)8-13(30-2)16(15(9)17)10-4-3-5-11(7-10)18(20,21)22/h3-8H,1-2H3.
What are the key properties of 6-methoxy-4-methyl-8-nitro-2-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]quinoline?
6-methoxy-4-methyl-8-nitro-2-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]quinoline has a molecular weight of 430.30 g/mol, XLogP of 6.16, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-4-methyl-8-nitro-2-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]quinoline is sourced from PubChem (CID 50993596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).