difluoro-(8-methylquinolin-1-ium-1-yl)oxy-(trifluoromethyl)boranuide

C11H9BF5NO — CID 72771048

IUPACdifluoro-(8-methylquinolin-1-ium-1-yl)oxy-(trifluoromethyl)boranuide
SMILESCc1cccc2ccc[n+](O[B-](F)(F)C(F)(F)F)c12
InChIInChI=1S/C11H9BF5NO/c1-8-4-2-5-9-6-3-7-18(10(8)9)19-12(16,17)11(13,14)15/h2-7H,1H3
InChIKeySWYQUDSBMGUZTB-UHFFFAOYSA-N
MW277.00 g/mol
LogP2.84
Rot. Bonds2

About difluoro-(8-methylquinolin-1-ium-1-yl)oxy-(trifluoromethyl)boranuide

difluoro-(8-methylquinolin-1-ium-1-yl)oxy-(trifluoromethyl)boranuide (PubChem CID 72771048) has the molecular formula C11H9BF5NO and a molecular weight of 277.00 g/mol. Its IUPAC name is difluoro-(8-methylquinolin-1-ium-1-yl)oxy-(trifluoromethyl)boranuide.

Molecular Properties

Compound Namedifluoro-(8-methylquinolin-1-ium-1-yl)oxy-(trifluoromethyl)boranuide
PubChem CID72771048
Molecular FormulaC11H9BF5NO
Molecular Weight277.00 g/mol
Exact Mass277.07
IUPAC Namedifluoro-(8-methylquinolin-1-ium-1-yl)oxy-(trifluoromethyl)boranuide
SMILESCc1cccc2ccc[n+](O[B-](F)(F)C(F)(F)F)c12
InChIInChI=1S/C11H9BF5NO/c1-8-4-2-5-9-6-3-7-18(10(8)9)19-12(16,17)11(13,14)15/h2-7H,1H3
InChIKeySWYQUDSBMGUZTB-UHFFFAOYSA-N
XLogP2.84
TPSA13.11 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.00
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze difluoro-(8-methylquinolin-1-ium-1-yl)oxy-(trifluoromethyl)boranuide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Quinoline
CID 7047
6-Methylquinoline
CID 7059
4-Methylquinoline
CID 10285
8-Methylquinoline
CID 11910
3-Methylquinoline
CID 11926
6-Isopropylquinoline
CID 67285
Quinoline 1-oxide
CID 15366
7-Methylquinoline
CID 11927
Quinolinium, 1-ethyl-, iodide (1:1)
CID 69446
(Isobutyl)quinoline
CID 74005
6-(sec-Butyl)quinoline
CID 103401
3-Methyl-4-nitroquinoline N-oxide
CID 26446

Frequently Asked Questions

What is the IUPAC name of difluoro-(8-methylquinolin-1-ium-1-yl)oxy-(trifluoromethyl)boranuide?
The IUPAC name of difluoro-(8-methylquinolin-1-ium-1-yl)oxy-(trifluoromethyl)boranuide (CID 72771048) is difluoro-(8-methylquinolin-1-ium-1-yl)oxy-(trifluoromethyl)boranuide.
What is the SMILES notation for difluoro-(8-methylquinolin-1-ium-1-yl)oxy-(trifluoromethyl)boranuide?
The canonical SMILES for difluoro-(8-methylquinolin-1-ium-1-yl)oxy-(trifluoromethyl)boranuide is Cc1cccc2ccc[n+](O[B-](F)(F)C(F)(F)F)c12.
What is the InChIKey of difluoro-(8-methylquinolin-1-ium-1-yl)oxy-(trifluoromethyl)boranuide?
The InChIKey is SWYQUDSBMGUZTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BF5NO/c1-8-4-2-5-9-6-3-7-18(10(8)9)19-12(16,17)11(13,14)15/h2-7H,1H3.
What are the key properties of difluoro-(8-methylquinolin-1-ium-1-yl)oxy-(trifluoromethyl)boranuide?
difluoro-(8-methylquinolin-1-ium-1-yl)oxy-(trifluoromethyl)boranuide has a molecular weight of 277.00 g/mol, XLogP of 2.84, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for difluoro-(8-methylquinolin-1-ium-1-yl)oxy-(trifluoromethyl)boranuide is sourced from PubChem (CID 72771048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).