trifluoro-(5-methoxy-1-methyl-6-oxo-3-pyridinyl)boranuide

C7H8BF3NO2- — CID 167726433

IUPACtrifluoro-(5-methoxy-1-methyl-6-oxo-3-pyridinyl)boranuide
SMILESCOc1cc([B-](F)(F)F)cn(C)c1=O
InChIInChI=1S/C7H8BF3NO2/c1-12-4-5(8(9,10)11)3-6(14-2)7(12)13/h3-4H,1-2H3/q-1
InChIKeyREEUZEVWSVTDLT-UHFFFAOYSA-N
MW205.95 g/mol
LogP0.45
Rot. Bonds2

About trifluoro-(5-methoxy-1-methyl-6-oxo-3-pyridinyl)boranuide

trifluoro-(5-methoxy-1-methyl-6-oxo-3-pyridinyl)boranuide (PubChem CID 167726433) has the molecular formula C7H8BF3NO2- and a molecular weight of 205.95 g/mol. Its IUPAC name is trifluoro-(5-methoxy-1-methyl-6-oxo-3-pyridinyl)boranuide.

Molecular Properties

Compound Nametrifluoro-(5-methoxy-1-methyl-6-oxo-3-pyridinyl)boranuide
PubChem CID167726433
Molecular FormulaC7H8BF3NO2-
Molecular Weight205.95 g/mol
Exact Mass206.06
IUPAC Nametrifluoro-(5-methoxy-1-methyl-6-oxo-3-pyridinyl)boranuide
SMILESCOc1cc([B-](F)(F)F)cn(C)c1=O
InChIInChI=1S/C7H8BF3NO2/c1-12-4-5(8(9,10)11)3-6(14-2)7(12)13/h3-4H,1-2H3/q-1
InChIKeyREEUZEVWSVTDLT-UHFFFAOYSA-N
XLogP0.45
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.95
LogP ≤ 50.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 171801023
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CID 587024
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CID 70036929
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CID 89120773
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CID 91144630
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CID 135227786
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CID 173770290
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CID 84311420
CID 84311420

Frequently Asked Questions

What is the IUPAC name of trifluoro-(5-methoxy-1-methyl-6-oxo-3-pyridinyl)boranuide?
The IUPAC name of trifluoro-(5-methoxy-1-methyl-6-oxo-3-pyridinyl)boranuide (CID 167726433) is trifluoro-(5-methoxy-1-methyl-6-oxo-3-pyridinyl)boranuide.
What is the SMILES notation for trifluoro-(5-methoxy-1-methyl-6-oxo-3-pyridinyl)boranuide?
The canonical SMILES for trifluoro-(5-methoxy-1-methyl-6-oxo-3-pyridinyl)boranuide is COc1cc([B-](F)(F)F)cn(C)c1=O.
What is the InChIKey of trifluoro-(5-methoxy-1-methyl-6-oxo-3-pyridinyl)boranuide?
The InChIKey is REEUZEVWSVTDLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8BF3NO2/c1-12-4-5(8(9,10)11)3-6(14-2)7(12)13/h3-4H,1-2H3/q-1.
What are the key properties of trifluoro-(5-methoxy-1-methyl-6-oxo-3-pyridinyl)boranuide?
trifluoro-(5-methoxy-1-methyl-6-oxo-3-pyridinyl)boranuide has a molecular weight of 205.95 g/mol, XLogP of 0.45, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoro-(5-methoxy-1-methyl-6-oxo-3-pyridinyl)boranuide is sourced from PubChem (CID 167726433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).