[(2E)-2-benzylidene-3-oxobutyl]-trifluoroboranuide

C11H11BF3O- — CID 11277103

IUPAC[(2E)-2-benzylidene-3-oxobutyl]-trifluoroboranuide
SMILESCC(=O)/C(=C/c1ccccc1)C[B-](F)(F)F
InChIInChI=1S/C11H11BF3O/c1-9(16)11(8-12(13,14)15)7-10-5-3-2-4-6-10/h2-7H,8H2,1H3/q-1/b11-7+
InChIKeyDKJOBOJNFOXJBM-YRNVUSSQSA-N
MW227.01 g/mol
LogP3.51
Rot. Bonds4

About [(2E)-2-benzylidene-3-oxobutyl]-trifluoroboranuide

[(2E)-2-benzylidene-3-oxobutyl]-trifluoroboranuide (PubChem CID 11277103) has the molecular formula C11H11BF3O- and a molecular weight of 227.01 g/mol. Its IUPAC name is [(2E)-2-benzylidene-3-oxobutyl]-trifluoroboranuide.

Molecular Properties

Compound Name[(2E)-2-benzylidene-3-oxobutyl]-trifluoroboranuide
PubChem CID11277103
Molecular FormulaC11H11BF3O-
Molecular Weight227.01 g/mol
Exact Mass227.09
IUPAC Name[(2E)-2-benzylidene-3-oxobutyl]-trifluoroboranuide
SMILESCC(=O)/C(=C/c1ccccc1)C[B-](F)(F)F
InChIInChI=1S/C11H11BF3O/c1-9(16)11(8-12(13,14)15)7-10-5-3-2-4-6-10/h2-7H,8H2,1H3/q-1/b11-7+
InChIKeyDKJOBOJNFOXJBM-YRNVUSSQSA-N
XLogP3.51
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.01
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

trifluoro-[(Z)-2-methoxycarbonyl-3-phenylprop-2-enyl]boranuide
CID 102173037
(Z)-3-(chloromethyl)-4-phenylbut-3-en-2-one
CID 10878046
3-[(4-chlorophenyl)methyl]-4-phenylbut-3-en-2-one
CID 150479979
(2E)-2-benzylidene-5-oxohexanoic acid
CID 134845903
(4Z)-4-benzylidene-2-methylidene-5-oxohexanenitrile
CID 101481255
2-(fluoromethyl)-3-phenylprop-2-enamide
CID 151130923
dimethyl 2-benzylidenebutanedioate
CID 4688794
ethyl (2Z)-2-benzylidene-4-methyl-5-oxohexanoate
CID 177498774
ethyl (Z)-2-(acetyloxymethyl)-3-phenylprop-2-enoate
CID 134918551
2-(bromomethyl)-3-phenylprop-2-enoic acid
CID 4155481
(E)-3-(hydroxymethyl)-2-oxo-4-phenylbut-3-enoic acid
CID 138679673
(2E)-2-benzylidenehexanoic acid
CID 5354388

Frequently Asked Questions

What is the IUPAC name of [(2E)-2-benzylidene-3-oxobutyl]-trifluoroboranuide?
The IUPAC name of [(2E)-2-benzylidene-3-oxobutyl]-trifluoroboranuide (CID 11277103) is [(2E)-2-benzylidene-3-oxobutyl]-trifluoroboranuide.
What is the SMILES notation for [(2E)-2-benzylidene-3-oxobutyl]-trifluoroboranuide?
The canonical SMILES for [(2E)-2-benzylidene-3-oxobutyl]-trifluoroboranuide is CC(=O)/C(=C/c1ccccc1)C[B-](F)(F)F.
What is the InChIKey of [(2E)-2-benzylidene-3-oxobutyl]-trifluoroboranuide?
The InChIKey is DKJOBOJNFOXJBM-YRNVUSSQSA-N. The full InChI is InChI=1S/C11H11BF3O/c1-9(16)11(8-12(13,14)15)7-10-5-3-2-4-6-10/h2-7H,8H2,1H3/q-1/b11-7+.
What are the key properties of [(2E)-2-benzylidene-3-oxobutyl]-trifluoroboranuide?
[(2E)-2-benzylidene-3-oxobutyl]-trifluoroboranuide has a molecular weight of 227.01 g/mol, XLogP of 3.51, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E)-2-benzylidene-3-oxobutyl]-trifluoroboranuide is sourced from PubChem (CID 11277103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).