ethyl 1-difluoroboranylpyridin-1-ium-4-carboxylate fluoride

C8H9BF3NO2 — CID 158323908

IUPACethyl 1-difluoroboranylpyridin-1-ium-4-carboxylate fluoride
SMILESCCOC(=O)c1cc[n+](B(F)F)cc1.[F-]
InChIInChI=1S/C8H9BF2NO2.FH/c1-2-14-8(13)7-3-5-12(6-4-7)9(10)11;/h3-6H,2H2,1H3;1H/q+1;/p-1
InChIKeyGPEFHRWVQQVTSP-UHFFFAOYSA-M
MW218.97 g/mol
LogP-2.07
Rot. Bonds3

About ethyl 1-difluoroboranylpyridin-1-ium-4-carboxylate fluoride

ethyl 1-difluoroboranylpyridin-1-ium-4-carboxylate fluoride (PubChem CID 158323908) has the molecular formula C8H9BF3NO2 and a molecular weight of 218.97 g/mol. Its IUPAC name is ethyl 1-difluoroboranylpyridin-1-ium-4-carboxylate fluoride.

Molecular Properties

Compound Nameethyl 1-difluoroboranylpyridin-1-ium-4-carboxylate fluoride
PubChem CID158323908
Molecular FormulaC8H9BF3NO2
Molecular Weight218.97 g/mol
Exact Mass219.07
IUPAC Nameethyl 1-difluoroboranylpyridin-1-ium-4-carboxylate fluoride
SMILESCCOC(=O)c1cc[n+](B(F)F)cc1.[F-]
InChIInChI=1S/C8H9BF2NO2.FH/c1-2-14-8(13)7-3-5-12(6-4-7)9(10)11;/h3-6H,2H2,1H3;1H/q+1;/p-1
InChIKeyGPEFHRWVQQVTSP-UHFFFAOYSA-M
XLogP-2.07
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.97
LogP ≤ 5-2.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 1-difluoroboranylpyridin-1-ium-4-carboxylate;ethyl 1-difluoroboranylpyridin-1-ium-4-carboxylate;methyl 1-difluoroboranylpyridin-1-ium-4-carboxylate;propan-2-yl 1-difluoroboranylpyridin-1-ium-4-carboxylate;tetrafluoride
CID 160515642
ethyl 4-difluoroboranylbenzoate
CID 59157456
ethyl 1-methylpyridin-1-ium-4-carboxylate;hydroiodide
CID 126957218
ethyl 1-trimethylsilylpyridin-1-ium-4-carboxylate;hydrochloride
CID 126957330
(4-ethoxycarbonylphenyl)-λ2-stannane
CID 173440121
ethyl 4-(4-ethoxycarbonylbenzoyl)benzoate
CID 11110194
ethyl 4-fluorobenzoate;hydrochloride
CID 175130638
pentachloro-(4-ethoxycarbonylpyridin-1-ium-1-yl)oxyantimony(1-)
CID 134096240
CID 158970570
CID 158970570
ethyl 4-methylbenzoate;hydrochloride
CID 172804692
ethyl 4-aminobenzoate
CID 2337
ethane;ethyl 4-methylbenzoate
CID 142095143

Frequently Asked Questions

What is the IUPAC name of ethyl 1-difluoroboranylpyridin-1-ium-4-carboxylate fluoride?
The IUPAC name of ethyl 1-difluoroboranylpyridin-1-ium-4-carboxylate fluoride (CID 158323908) is ethyl 1-difluoroboranylpyridin-1-ium-4-carboxylate fluoride.
What is the SMILES notation for ethyl 1-difluoroboranylpyridin-1-ium-4-carboxylate fluoride?
The canonical SMILES for ethyl 1-difluoroboranylpyridin-1-ium-4-carboxylate fluoride is CCOC(=O)c1cc[n+](B(F)F)cc1.[F-].
What is the InChIKey of ethyl 1-difluoroboranylpyridin-1-ium-4-carboxylate fluoride?
The InChIKey is GPEFHRWVQQVTSP-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H9BF2NO2.FH/c1-2-14-8(13)7-3-5-12(6-4-7)9(10)11;/h3-6H,2H2,1H3;1H/q+1;/p-1.
What are the key properties of ethyl 1-difluoroboranylpyridin-1-ium-4-carboxylate fluoride?
ethyl 1-difluoroboranylpyridin-1-ium-4-carboxylate fluoride has a molecular weight of 218.97 g/mol, XLogP of -2.07, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-difluoroboranylpyridin-1-ium-4-carboxylate fluoride is sourced from PubChem (CID 158323908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).