difluoro-(6-methylquinolin-1-ium-1-yl)oxy-(trifluoromethyl)boranuide

C11H9BF5NO — CID 72771024

IUPACdifluoro-(6-methylquinolin-1-ium-1-yl)oxy-(trifluoromethyl)boranuide
SMILESCc1ccc2c(ccc[n+]2O[B-](F)(F)C(F)(F)F)c1
InChIInChI=1S/C11H9BF5NO/c1-8-4-5-10-9(7-8)3-2-6-18(10)19-12(16,17)11(13,14)15/h2-7H,1H3
InChIKeyKVLFWAUJTFSIGC-UHFFFAOYSA-N
MW277.00 g/mol
LogP2.84
Rot. Bonds2

About difluoro-(6-methylquinolin-1-ium-1-yl)oxy-(trifluoromethyl)boranuide

difluoro-(6-methylquinolin-1-ium-1-yl)oxy-(trifluoromethyl)boranuide (PubChem CID 72771024) has the molecular formula C11H9BF5NO and a molecular weight of 277.00 g/mol. Its IUPAC name is difluoro-(6-methylquinolin-1-ium-1-yl)oxy-(trifluoromethyl)boranuide.

Molecular Properties

Compound Namedifluoro-(6-methylquinolin-1-ium-1-yl)oxy-(trifluoromethyl)boranuide
PubChem CID72771024
Molecular FormulaC11H9BF5NO
Molecular Weight277.00 g/mol
Exact Mass277.07
IUPAC Namedifluoro-(6-methylquinolin-1-ium-1-yl)oxy-(trifluoromethyl)boranuide
SMILESCc1ccc2c(ccc[n+]2O[B-](F)(F)C(F)(F)F)c1
InChIInChI=1S/C11H9BF5NO/c1-8-4-5-10-9(7-8)3-2-6-18(10)19-12(16,17)11(13,14)15/h2-7H,1H3
InChIKeyKVLFWAUJTFSIGC-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'}

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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
8-Methyl-5-nitroquinoline
CID 246300

Frequently Asked Questions

What is the IUPAC name of difluoro-(6-methylquinolin-1-ium-1-yl)oxy-(trifluoromethyl)boranuide?
The IUPAC name of difluoro-(6-methylquinolin-1-ium-1-yl)oxy-(trifluoromethyl)boranuide (CID 72771024) is difluoro-(6-methylquinolin-1-ium-1-yl)oxy-(trifluoromethyl)boranuide.
What is the SMILES notation for difluoro-(6-methylquinolin-1-ium-1-yl)oxy-(trifluoromethyl)boranuide?
The canonical SMILES for difluoro-(6-methylquinolin-1-ium-1-yl)oxy-(trifluoromethyl)boranuide is Cc1ccc2c(ccc[n+]2O[B-](F)(F)C(F)(F)F)c1.
What is the InChIKey of difluoro-(6-methylquinolin-1-ium-1-yl)oxy-(trifluoromethyl)boranuide?
The InChIKey is KVLFWAUJTFSIGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BF5NO/c1-8-4-5-10-9(7-8)3-2-6-18(10)19-12(16,17)11(13,14)15/h2-7H,1H3.
What are the key properties of difluoro-(6-methylquinolin-1-ium-1-yl)oxy-(trifluoromethyl)boranuide?
difluoro-(6-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-(6-methylquinolin-1-ium-1-yl)oxy-(trifluoromethyl)boranuide is sourced from PubChem (CID 72771024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).