trifluoro-[4-[(E)-3-[methoxy(methyl)amino]-3-oxoprop-1-enyl]phenyl]boranuide

C11H12BF3NO2- — CID 11850048

IUPACtrifluoro-[4-[(E)-3-[methoxy(methyl)amino]-3-oxoprop-1-enyl]phenyl]boranuide
SMILESCON(C)C(=O)/C=C/c1ccc([B-](F)(F)F)cc1
InChIInChI=1S/C11H12BF3NO2/c1-16(18-2)11(17)8-5-9-3-6-10(7-4-9)12(13,14)15/h3-8H,1-2H3/q-1/b8-5+
InChIKeyIOHUPTZIEHLKGB-VMPITWQZSA-N
MW258.03 g/mol
LogP1.77
Rot. Bonds4

About trifluoro-[4-[(E)-3-[methoxy(methyl)amino]-3-oxoprop-1-enyl]phenyl]boranuide

trifluoro-[4-[(E)-3-[methoxy(methyl)amino]-3-oxoprop-1-enyl]phenyl]boranuide (PubChem CID 11850048) has the molecular formula C11H12BF3NO2- and a molecular weight of 258.03 g/mol. Its IUPAC name is trifluoro-[4-[(E)-3-[methoxy(methyl)amino]-3-oxoprop-1-enyl]phenyl]boranuide.

Molecular Properties

Compound Nametrifluoro-[4-[(E)-3-[methoxy(methyl)amino]-3-oxoprop-1-enyl]phenyl]boranuide
PubChem CID11850048
Molecular FormulaC11H12BF3NO2-
Molecular Weight258.03 g/mol
Exact Mass258.09
IUPAC Nametrifluoro-[4-[(E)-3-[methoxy(methyl)amino]-3-oxoprop-1-enyl]phenyl]boranuide
SMILESCON(C)C(=O)/C=C/c1ccc([B-](F)(F)F)cc1
InChIInChI=1S/C11H12BF3NO2/c1-16(18-2)11(17)8-5-9-3-6-10(7-4-9)12(13,14)15/h3-8H,1-2H3/q-1/b8-5+
InChIKeyIOHUPTZIEHLKGB-VMPITWQZSA-N
XLogP1.77
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.03
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze trifluoro-[4-[(E)-3-[methoxy(methyl)amino]-3-oxoprop-1-enyl]phenyl]boranuide with MolForge

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Related Compounds

N-methoxy-3-(4-methoxyphenyl)-N-methylprop-2-enamide
CID 54257265
(E)-3-(3,4-dimethoxyphenyl)-N-methoxy-N-methylprop-2-enamide
CID 22347490
(E)-N-methoxy-N-methyl-3-(3,4,5-trifluorophenyl)prop-2-enamide
CID 75480899
(Z)-3-(3-fluorophenyl)-N-methoxy-N-methylprop-2-enamide
CID 97305733
N-methoxy-N-methyl-3-[4-(3-methylsulfanylphenyl)phenyl]prop-2-enamide
CID 131735932
N-cyclopropyl-4-[(E)-3-[methoxy(methyl)amino]-3-oxoprop-1-enyl]benzamide
CID 31829368
(2E,4E)-N-methoxy-N-methyl-5-(4-nitrophenyl)penta-2,4-dienamide
CID 134907476
3-(3,4-diethoxyphenyl)-N-methoxy-N-methylprop-2-enamide
CID 102603198
3-(3-ethoxy-4-methoxyphenyl)-N-methoxy-N-methylprop-2-enamide
CID 102603194
3-[(E)-3-[methoxy(methyl)amino]-3-oxoprop-1-enyl]benzamide
CID 10609722
(E)-N-methoxy-N-methyl-3-[3-(4-methylsulfanylphenyl)phenyl]prop-2-enamide
CID 118431943
N-[methoxy(methyl)carbamoyl]-N-(2-oxoethyl)-3-phenylprop-2-enamide
CID 54344523

Frequently Asked Questions

What is the IUPAC name of trifluoro-[4-[(E)-3-[methoxy(methyl)amino]-3-oxoprop-1-enyl]phenyl]boranuide?
The IUPAC name of trifluoro-[4-[(E)-3-[methoxy(methyl)amino]-3-oxoprop-1-enyl]phenyl]boranuide (CID 11850048) is trifluoro-[4-[(E)-3-[methoxy(methyl)amino]-3-oxoprop-1-enyl]phenyl]boranuide.
What is the SMILES notation for trifluoro-[4-[(E)-3-[methoxy(methyl)amino]-3-oxoprop-1-enyl]phenyl]boranuide?
The canonical SMILES for trifluoro-[4-[(E)-3-[methoxy(methyl)amino]-3-oxoprop-1-enyl]phenyl]boranuide is CON(C)C(=O)/C=C/c1ccc([B-](F)(F)F)cc1.
What is the InChIKey of trifluoro-[4-[(E)-3-[methoxy(methyl)amino]-3-oxoprop-1-enyl]phenyl]boranuide?
The InChIKey is IOHUPTZIEHLKGB-VMPITWQZSA-N. The full InChI is InChI=1S/C11H12BF3NO2/c1-16(18-2)11(17)8-5-9-3-6-10(7-4-9)12(13,14)15/h3-8H,1-2H3/q-1/b8-5+.
What are the key properties of trifluoro-[4-[(E)-3-[methoxy(methyl)amino]-3-oxoprop-1-enyl]phenyl]boranuide?
trifluoro-[4-[(E)-3-[methoxy(methyl)amino]-3-oxoprop-1-enyl]phenyl]boranuide has a molecular weight of 258.03 g/mol, XLogP of 1.77, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoro-[4-[(E)-3-[methoxy(methyl)amino]-3-oxoprop-1-enyl]phenyl]boranuide is sourced from PubChem (CID 11850048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).