[3-(1,3-dioxoisoindol-2-yl)-1,1,1-trifluoropropan-2-yl]-trifluoroboranuide

C11H7BF6NO2- — CID 86275138

IUPAC[3-(1,3-dioxoisoindol-2-yl)-1,1,1-trifluoropropan-2-yl]-trifluoroboranuide
SMILESO=C1c2ccccc2C(=O)N1CC([B-](F)(F)F)C(F)(F)F
InChIInChI=1S/C11H7BF6NO2/c13-11(14,15)8(12(16,17)18)5-19-9(20)6-3-1-2-4-7(6)10(19)21/h1-4,8H,5H2/q-1
InChIKeyBZNOWLKGNDKTQK-UHFFFAOYSA-N
MW309.98 g/mol
LogP3.06
Rot. Bonds3

About [3-(1,3-dioxoisoindol-2-yl)-1,1,1-trifluoropropan-2-yl]-trifluoroboranuide

[3-(1,3-dioxoisoindol-2-yl)-1,1,1-trifluoropropan-2-yl]-trifluoroboranuide (PubChem CID 86275138) has the molecular formula C11H7BF6NO2- and a molecular weight of 309.98 g/mol. Its IUPAC name is [3-(1,3-dioxoisoindol-2-yl)-1,1,1-trifluoropropan-2-yl]-trifluoroboranuide.

Molecular Properties

Compound Name[3-(1,3-dioxoisoindol-2-yl)-1,1,1-trifluoropropan-2-yl]-trifluoroboranuide
PubChem CID86275138
Molecular FormulaC11H7BF6NO2-
Molecular Weight309.98 g/mol
Exact Mass310.05
IUPAC Name[3-(1,3-dioxoisoindol-2-yl)-1,1,1-trifluoropropan-2-yl]-trifluoroboranuide
SMILESO=C1c2ccccc2C(=O)N1CC([B-](F)(F)F)C(F)(F)F
InChIInChI=1S/C11H7BF6NO2/c13-11(14,15)8(12(16,17)18)5-19-9(20)6-3-1-2-4-7(6)10(19)21/h1-4,8H,5H2/q-1
InChIKeyBZNOWLKGNDKTQK-UHFFFAOYSA-N
XLogP3.06
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.98
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[6-(1,3-dioxoisoindol-2-yl)-2,5-dihydroxyhexyl]isoindole-1,3-dione
CID 5232489
2-[2-(fluoromethyl)-3,3-dimethylbutyl]isoindole-1,3-dione
CID 59667880
2-(2,3,3-trimethylbutyl)isoindole-1,3-dione
CID 176792858
2-[(2R)-3-iodo-2-methylpropyl]isoindole-1,3-dione
CID 10592421
2-[2-(bromomethyl)-3,3-dimethylbutyl]isoindole-1,3-dione
CID 65014935
2-[(1,3-dioxoisoindol-2-yl)methyl]-3-methylbutanoic acid
CID 65222152
(2S)-3-(1,3-dioxoisoindol-2-yl)-2-hydroxypropanoic acid
CID 67719573
2-(2-phenylpropyl)isoindole-1,3-dione
CID 10869184
2-(1-ethylsulfonyl-2,2,2-trifluoroethyl)isoindole-1,3-dione
CID 121001111
2-[2-(2-fluorophenyl)-2-hydroxyethyl]isoindole-1,3-dione
CID 42946404
2-bromo-3-(1,3-dioxoisoindol-2-yl)propanenitrile
CID 154710163
2-[3,3,3-trifluoro-2-phenyl-2-(trifluoromethyl)propyl]isoindole-1,3-dione
CID 87759453

Frequently Asked Questions

What is the IUPAC name of [3-(1,3-dioxoisoindol-2-yl)-1,1,1-trifluoropropan-2-yl]-trifluoroboranuide?
The IUPAC name of [3-(1,3-dioxoisoindol-2-yl)-1,1,1-trifluoropropan-2-yl]-trifluoroboranuide (CID 86275138) is [3-(1,3-dioxoisoindol-2-yl)-1,1,1-trifluoropropan-2-yl]-trifluoroboranuide.
What is the SMILES notation for [3-(1,3-dioxoisoindol-2-yl)-1,1,1-trifluoropropan-2-yl]-trifluoroboranuide?
The canonical SMILES for [3-(1,3-dioxoisoindol-2-yl)-1,1,1-trifluoropropan-2-yl]-trifluoroboranuide is O=C1c2ccccc2C(=O)N1CC([B-](F)(F)F)C(F)(F)F.
What is the InChIKey of [3-(1,3-dioxoisoindol-2-yl)-1,1,1-trifluoropropan-2-yl]-trifluoroboranuide?
The InChIKey is BZNOWLKGNDKTQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7BF6NO2/c13-11(14,15)8(12(16,17)18)5-19-9(20)6-3-1-2-4-7(6)10(19)21/h1-4,8H,5H2/q-1.
What are the key properties of [3-(1,3-dioxoisoindol-2-yl)-1,1,1-trifluoropropan-2-yl]-trifluoroboranuide?
[3-(1,3-dioxoisoindol-2-yl)-1,1,1-trifluoropropan-2-yl]-trifluoroboranuide has a molecular weight of 309.98 g/mol, XLogP of 3.06, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1,3-dioxoisoindol-2-yl)-1,1,1-trifluoropropan-2-yl]-trifluoroboranuide is sourced from PubChem (CID 86275138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).