2-chloro-1-ethylquinolin-1-ium tetrafluoroborate

C11H11BClF4N — CID 13211342

IUPAC2-chloro-1-ethylquinolin-1-ium tetrafluoroborate
SMILESCC[n+]1c(Cl)ccc2ccccc21.F[B-](F)(F)F
InChIInChI=1S/C11H11ClN.BF4/c1-2-13-10-6-4-3-5-9(10)7-8-11(13)12;2-1(3,4)5/h3-8H,2H2,1H3;/q+1;-1
InChIKeyWEQLXJGZQPGHGB-UHFFFAOYSA-N
MW279.47 g/mol
LogP4.10
Rot. Bonds1

About 2-chloro-1-ethylquinolin-1-ium tetrafluoroborate

2-chloro-1-ethylquinolin-1-ium tetrafluoroborate (PubChem CID 13211342) has the molecular formula C11H11BClF4N and a molecular weight of 279.47 g/mol. Its IUPAC name is 2-chloro-1-ethylquinolin-1-ium tetrafluoroborate.

Molecular Properties

Compound Name2-chloro-1-ethylquinolin-1-ium tetrafluoroborate
PubChem CID13211342
Molecular FormulaC11H11BClF4N
Molecular Weight279.47 g/mol
Exact Mass279.06
IUPAC Name2-chloro-1-ethylquinolin-1-ium tetrafluoroborate
SMILESCC[n+]1c(Cl)ccc2ccccc21.F[B-](F)(F)F
InChIInChI=1S/C11H11ClN.BF4/c1-2-13-10-6-4-3-5-9(10)7-8-11(13)12;2-1(3,4)5/h3-8H,2H2,1H3;/q+1;-1
InChIKeyWEQLXJGZQPGHGB-UHFFFAOYSA-N
XLogP4.10
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.47
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-ethylquinolin-1-ium tetrafluoroborate?
The IUPAC name of 2-chloro-1-ethylquinolin-1-ium tetrafluoroborate (CID 13211342) is 2-chloro-1-ethylquinolin-1-ium tetrafluoroborate.
What is the SMILES notation for 2-chloro-1-ethylquinolin-1-ium tetrafluoroborate?
The canonical SMILES for 2-chloro-1-ethylquinolin-1-ium tetrafluoroborate is CC[n+]1c(Cl)ccc2ccccc21.F[B-](F)(F)F.
What is the InChIKey of 2-chloro-1-ethylquinolin-1-ium tetrafluoroborate?
The InChIKey is WEQLXJGZQPGHGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN.BF4/c1-2-13-10-6-4-3-5-9(10)7-8-11(13)12;2-1(3,4)5/h3-8H,2H2,1H3;/q+1;-1.
What are the key properties of 2-chloro-1-ethylquinolin-1-ium tetrafluoroborate?
2-chloro-1-ethylquinolin-1-ium tetrafluoroborate has a molecular weight of 279.47 g/mol, XLogP of 4.10, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-ethylquinolin-1-ium tetrafluoroborate is sourced from PubChem (CID 13211342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).