2-bromo-5,7-dimethoxy-4-(trifluoromethyl)quinoline

C12H9BrF3NO2 — CID 11537343

IUPAC2-bromo-5,7-dimethoxy-4-(trifluoromethyl)quinoline
SMILESCOc1cc(OC)c2c(C(F)(F)F)cc(Br)nc2c1
InChIInChI=1S/C12H9BrF3NO2/c1-18-6-3-8-11(9(4-6)19-2)7(12(14,15)16)5-10(13)17-8/h3-5H,1-2H3
InChIKeyHCAKWMCYEJMOMG-UHFFFAOYSA-N
MW336.11 g/mol
LogP4.03
Rot. Bonds2

About 2-bromo-5,7-dimethoxy-4-(trifluoromethyl)quinoline

2-bromo-5,7-dimethoxy-4-(trifluoromethyl)quinoline (PubChem CID 11537343) has the molecular formula C12H9BrF3NO2 and a molecular weight of 336.11 g/mol. Its IUPAC name is 2-bromo-5,7-dimethoxy-4-(trifluoromethyl)quinoline.

Molecular Properties

Compound Name2-bromo-5,7-dimethoxy-4-(trifluoromethyl)quinoline
PubChem CID11537343
Molecular FormulaC12H9BrF3NO2
Molecular Weight336.11 g/mol
Exact Mass334.98
IUPAC Name2-bromo-5,7-dimethoxy-4-(trifluoromethyl)quinoline
SMILESCOc1cc(OC)c2c(C(F)(F)F)cc(Br)nc2c1
InChIInChI=1S/C12H9BrF3NO2/c1-18-6-3-8-11(9(4-6)19-2)7(12(14,15)16)5-10(13)17-8/h3-5H,1-2H3
InChIKeyHCAKWMCYEJMOMG-UHFFFAOYSA-N
XLogP4.03
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.11
LogP ≤ 54.03
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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Frequently Asked Questions

What is the IUPAC name of 2-bromo-5,7-dimethoxy-4-(trifluoromethyl)quinoline?
The IUPAC name of 2-bromo-5,7-dimethoxy-4-(trifluoromethyl)quinoline (CID 11537343) is 2-bromo-5,7-dimethoxy-4-(trifluoromethyl)quinoline.
What is the SMILES notation for 2-bromo-5,7-dimethoxy-4-(trifluoromethyl)quinoline?
The canonical SMILES for 2-bromo-5,7-dimethoxy-4-(trifluoromethyl)quinoline is COc1cc(OC)c2c(C(F)(F)F)cc(Br)nc2c1.
What is the InChIKey of 2-bromo-5,7-dimethoxy-4-(trifluoromethyl)quinoline?
The InChIKey is HCAKWMCYEJMOMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrF3NO2/c1-18-6-3-8-11(9(4-6)19-2)7(12(14,15)16)5-10(13)17-8/h3-5H,1-2H3.
What are the key properties of 2-bromo-5,7-dimethoxy-4-(trifluoromethyl)quinoline?
2-bromo-5,7-dimethoxy-4-(trifluoromethyl)quinoline has a molecular weight of 336.11 g/mol, XLogP of 4.03, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5,7-dimethoxy-4-(trifluoromethyl)quinoline is sourced from PubChem (CID 11537343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).