2-fluoro-4-methoxy-8-(trifluoromethyl)quinolin-1-ium

C11H8F4NO+ — CID 22082843

IUPAC2-fluoro-4-methoxy-8-(trifluoromethyl)quinolin-1-ium
SMILESCOc1cc(F)[nH+]c2c(C(F)(F)F)cccc12
InChIInChI=1S/C11H7F4NO/c1-17-8-5-9(12)16-10-6(8)3-2-4-7(10)11(13,14)15/h2-5H,1H3/p+1
InChIKeyPHTIHLOEERNGCZ-UHFFFAOYSA-O
MW246.18 g/mol
LogP2.82
Rot. Bonds1

About 2-fluoro-4-methoxy-8-(trifluoromethyl)quinolin-1-ium

2-fluoro-4-methoxy-8-(trifluoromethyl)quinolin-1-ium (PubChem CID 22082843) has the molecular formula C11H8F4NO+ and a molecular weight of 246.18 g/mol. Its IUPAC name is 2-fluoro-4-methoxy-8-(trifluoromethyl)quinolin-1-ium.

Molecular Properties

Compound Name2-fluoro-4-methoxy-8-(trifluoromethyl)quinolin-1-ium
PubChem CID22082843
Molecular FormulaC11H8F4NO+
Molecular Weight246.18 g/mol
Exact Mass246.05
IUPAC Name2-fluoro-4-methoxy-8-(trifluoromethyl)quinolin-1-ium
SMILESCOc1cc(F)[nH+]c2c(C(F)(F)F)cccc12
InChIInChI=1S/C11H7F4NO/c1-17-8-5-9(12)16-10-6(8)3-2-4-7(10)11(13,14)15/h2-5H,1H3/p+1
InChIKeyPHTIHLOEERNGCZ-UHFFFAOYSA-O
XLogP2.82
TPSA23.37 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.18
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-fluoro-4-methoxy-8-(trifluoromethyl)quinolin-1-ium?
The IUPAC name of 2-fluoro-4-methoxy-8-(trifluoromethyl)quinolin-1-ium (CID 22082843) is 2-fluoro-4-methoxy-8-(trifluoromethyl)quinolin-1-ium.
What is the SMILES notation for 2-fluoro-4-methoxy-8-(trifluoromethyl)quinolin-1-ium?
The canonical SMILES for 2-fluoro-4-methoxy-8-(trifluoromethyl)quinolin-1-ium is COc1cc(F)[nH+]c2c(C(F)(F)F)cccc12.
What is the InChIKey of 2-fluoro-4-methoxy-8-(trifluoromethyl)quinolin-1-ium?
The InChIKey is PHTIHLOEERNGCZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H7F4NO/c1-17-8-5-9(12)16-10-6(8)3-2-4-7(10)11(13,14)15/h2-5H,1H3/p+1.
What are the key properties of 2-fluoro-4-methoxy-8-(trifluoromethyl)quinolin-1-ium?
2-fluoro-4-methoxy-8-(trifluoromethyl)quinolin-1-ium has a molecular weight of 246.18 g/mol, XLogP of 2.82, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-methoxy-8-(trifluoromethyl)quinolin-1-ium is sourced from PubChem (CID 22082843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).