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

C18H13BF5NO — CID 72771047

IUPACdifluoro-[6-[(E)-2-phenylethenyl]quinolin-1-ium-1-yl]oxy-(trifluoromethyl)boranuide
SMILESF[B-](F)(O[n+]1cccc2cc(/C=C/c3ccccc3)ccc21)C(F)(F)F
InChIInChI=1S/C18H13BF5NO/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/h1-13H/b9-8+
InChIKeyJOQIYVDVKXWTJT-CMDGGOBGSA-N
MW365.11 g/mol
LogP4.71
Rot. Bonds4

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

difluoro-[6-[(E)-2-phenylethenyl]quinolin-1-ium-1-yl]oxy-(trifluoromethyl)boranuide (PubChem CID 72771047) has the molecular formula C18H13BF5NO and a molecular weight of 365.11 g/mol. Its IUPAC name is difluoro-[6-[(E)-2-phenylethenyl]quinolin-1-ium-1-yl]oxy-(trifluoromethyl)boranuide.

Molecular Properties

Compound Namedifluoro-[6-[(E)-2-phenylethenyl]quinolin-1-ium-1-yl]oxy-(trifluoromethyl)boranuide
PubChem CID72771047
Molecular FormulaC18H13BF5NO
Molecular Weight365.11 g/mol
Exact Mass365.10
IUPAC Namedifluoro-[6-[(E)-2-phenylethenyl]quinolin-1-ium-1-yl]oxy-(trifluoromethyl)boranuide
SMILESF[B-](F)(O[n+]1cccc2cc(/C=C/c3ccccc3)ccc21)C(F)(F)F
InChIInChI=1S/C18H13BF5NO/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/h1-13H/b9-8+
InChIKeyJOQIYVDVKXWTJT-CMDGGOBGSA-N
XLogP4.71
TPSA13.11 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.11
LogP ≤ 54.71
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': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

6-Methylquinoline
CID 7059
Benzo(F)Quinoline
CID 6796
8-Methylquinoline
CID 11910
4-(4-Dimethylaminostyryl)quinoline
CID 668053
6-Isopropylquinoline
CID 67285
Quinoline 1-oxide
CID 15366
Phenanthridine
CID 9189
Quinolinium, 1-(phenylmethyl)-, chloride (1:1)
CID 85025
6-(sec-Butyl)quinoline
CID 103401
Quinoline, 8-ethyl-
CID 88185
6-(4-Pyridylmethyl)-8-(3-nitrophenyl)quinoline
CID 9819356
Quinolinium, 4-(p-dimethylaminostyryl)-1-methyl-
CID 1405133

Frequently Asked Questions

What is the IUPAC name of difluoro-[6-[(E)-2-phenylethenyl]quinolin-1-ium-1-yl]oxy-(trifluoromethyl)boranuide?
The IUPAC name of difluoro-[6-[(E)-2-phenylethenyl]quinolin-1-ium-1-yl]oxy-(trifluoromethyl)boranuide (CID 72771047) is difluoro-[6-[(E)-2-phenylethenyl]quinolin-1-ium-1-yl]oxy-(trifluoromethyl)boranuide.
What is the SMILES notation for difluoro-[6-[(E)-2-phenylethenyl]quinolin-1-ium-1-yl]oxy-(trifluoromethyl)boranuide?
The canonical SMILES for difluoro-[6-[(E)-2-phenylethenyl]quinolin-1-ium-1-yl]oxy-(trifluoromethyl)boranuide is F[B-](F)(O[n+]1cccc2cc(/C=C/c3ccccc3)ccc21)C(F)(F)F.
What is the InChIKey of difluoro-[6-[(E)-2-phenylethenyl]quinolin-1-ium-1-yl]oxy-(trifluoromethyl)boranuide?
The InChIKey is JOQIYVDVKXWTJT-CMDGGOBGSA-N. The full InChI is InChI=1S/C18H13BF5NO/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/h1-13H/b9-8+.
What are the key properties of difluoro-[6-[(E)-2-phenylethenyl]quinolin-1-ium-1-yl]oxy-(trifluoromethyl)boranuide?
difluoro-[6-[(E)-2-phenylethenyl]quinolin-1-ium-1-yl]oxy-(trifluoromethyl)boranuide has a molecular weight of 365.11 g/mol, XLogP of 4.71, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for difluoro-[6-[(E)-2-phenylethenyl]quinolin-1-ium-1-yl]oxy-(trifluoromethyl)boranuide is sourced from PubChem (CID 72771047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).