difluoro-[6-(2-phenylethynyl)quinolin-1-ium-1-yl]oxy-(trifluoromethyl)boranuide

C18H11BF5NO — CID 72771036

IUPACdifluoro-[6-(2-phenylethynyl)quinolin-1-ium-1-yl]oxy-(trifluoromethyl)boranuide
SMILESF[B-](F)(O[n+]1cccc2cc(C#Cc3ccccc3)ccc21)C(F)(F)F
InChIInChI=1S/C18H11BF5NO/c20-18(21,22)19(23,24)26-25-12-4-7-16-13-15(10-11-17(16)25)9-8-14-5-2-1-3-6-14/h1-7,10-13H
InChIKeyGVASJRDEVGQYNC-UHFFFAOYSA-N
MW363.09 g/mol
LogP3.94
Rot. Bonds2

About difluoro-[6-(2-phenylethynyl)quinolin-1-ium-1-yl]oxy-(trifluoromethyl)boranuide

difluoro-[6-(2-phenylethynyl)quinolin-1-ium-1-yl]oxy-(trifluoromethyl)boranuide (PubChem CID 72771036) has the molecular formula C18H11BF5NO and a molecular weight of 363.09 g/mol. Its IUPAC name is difluoro-[6-(2-phenylethynyl)quinolin-1-ium-1-yl]oxy-(trifluoromethyl)boranuide.

Molecular Properties

Compound Namedifluoro-[6-(2-phenylethynyl)quinolin-1-ium-1-yl]oxy-(trifluoromethyl)boranuide
PubChem CID72771036
Molecular FormulaC18H11BF5NO
Molecular Weight363.09 g/mol
Exact Mass363.09
IUPAC Namedifluoro-[6-(2-phenylethynyl)quinolin-1-ium-1-yl]oxy-(trifluoromethyl)boranuide
SMILESF[B-](F)(O[n+]1cccc2cc(C#Cc3ccccc3)ccc21)C(F)(F)F
InChIInChI=1S/C18H11BF5NO/c20-18(21,22)19(23,24)26-25-12-4-7-16-13-15(10-11-17(16)25)9-8-14-5-2-1-3-6-14/h1-7,10-13H
InChIKeyGVASJRDEVGQYNC-UHFFFAOYSA-N
XLogP3.94
TPSA13.11 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.09
LogP ≤ 53.94
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

6-Methylquinoline
CID 7059
3-((E)-Styryl)-quinoline
CID 10243001
6,6'-Biquinoline
CID 620711
3-Phenylquinoline
CID 282849
Nsc 101984
CID 86054
6-Butylquinoline
CID 82092
4-[(E)-2-quinolin-6-ylethenyl]aniline
CID 5936795
N-methyl-N-(4-(2-(quinolin-4-yl)vinyl)phenyl)nitrous amide
CID 5284422
3-[4-(3,6-Dihydro-4-phenyl-1(2H)-pyridinyl)-1-butynyl]quinoline
CID 9905884
3-[5-(4-Phenyl-3,6-dihydro-2H-pyridin-1-yl)-pent-1-ynyl]-quinoline
CID 10784214
N-(2-phenylethyl)-6-(trifluoromethyl)quinolin-4-amine
CID 146403409
Quinoline, 4-styryl-
CID 5376704

Frequently Asked Questions

What is the IUPAC name of difluoro-[6-(2-phenylethynyl)quinolin-1-ium-1-yl]oxy-(trifluoromethyl)boranuide?
The IUPAC name of difluoro-[6-(2-phenylethynyl)quinolin-1-ium-1-yl]oxy-(trifluoromethyl)boranuide (CID 72771036) is difluoro-[6-(2-phenylethynyl)quinolin-1-ium-1-yl]oxy-(trifluoromethyl)boranuide.
What is the SMILES notation for difluoro-[6-(2-phenylethynyl)quinolin-1-ium-1-yl]oxy-(trifluoromethyl)boranuide?
The canonical SMILES for difluoro-[6-(2-phenylethynyl)quinolin-1-ium-1-yl]oxy-(trifluoromethyl)boranuide is F[B-](F)(O[n+]1cccc2cc(C#Cc3ccccc3)ccc21)C(F)(F)F.
What is the InChIKey of difluoro-[6-(2-phenylethynyl)quinolin-1-ium-1-yl]oxy-(trifluoromethyl)boranuide?
The InChIKey is GVASJRDEVGQYNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11BF5NO/c20-18(21,22)19(23,24)26-25-12-4-7-16-13-15(10-11-17(16)25)9-8-14-5-2-1-3-6-14/h1-7,10-13H.
What are the key properties of difluoro-[6-(2-phenylethynyl)quinolin-1-ium-1-yl]oxy-(trifluoromethyl)boranuide?
difluoro-[6-(2-phenylethynyl)quinolin-1-ium-1-yl]oxy-(trifluoromethyl)boranuide has a molecular weight of 363.09 g/mol, XLogP of 3.94, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for difluoro-[6-(2-phenylethynyl)quinolin-1-ium-1-yl]oxy-(trifluoromethyl)boranuide is sourced from PubChem (CID 72771036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).