trifluoro(1-oxa-8-azoniaspiro[4.5]decan-8-ylmethyl)boranuide

C9H17BF3NO — CID 90313784

IUPACtrifluoro(1-oxa-8-azoniaspiro[4.5]decan-8-ylmethyl)boranuide
SMILESF[B-](F)(F)C[NH+]1CCC2(CCCO2)CC1
InChIInChI=1S/C9H16BF3NO/c11-10(12,13)8-14-5-3-9(4-6-14)2-1-7-15-9/h1-8H2/q-1/p+1
InChIKeyXUPVCKLHFPBLCV-UHFFFAOYSA-O
MW223.05 g/mol
LogP0.60
Rot. Bonds2

About trifluoro(1-oxa-8-azoniaspiro[4.5]decan-8-ylmethyl)boranuide

trifluoro(1-oxa-8-azoniaspiro[4.5]decan-8-ylmethyl)boranuide (PubChem CID 90313784) has the molecular formula C9H17BF3NO and a molecular weight of 223.05 g/mol. Its IUPAC name is trifluoro(1-oxa-8-azoniaspiro[4.5]decan-8-ylmethyl)boranuide.

Molecular Properties

Compound Nametrifluoro(1-oxa-8-azoniaspiro[4.5]decan-8-ylmethyl)boranuide
PubChem CID90313784
Molecular FormulaC9H17BF3NO
Molecular Weight223.05 g/mol
Exact Mass223.14
IUPAC Nametrifluoro(1-oxa-8-azoniaspiro[4.5]decan-8-ylmethyl)boranuide
SMILESF[B-](F)(F)C[NH+]1CCC2(CCCO2)CC1
InChIInChI=1S/C9H16BF3NO/c11-10(12,13)8-14-5-3-9(4-6-14)2-1-7-15-9/h1-8H2/q-1/p+1
InChIKeyXUPVCKLHFPBLCV-UHFFFAOYSA-O
XLogP0.60
TPSA13.67 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.05
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trifluoro(1-oxa-8-azoniaspiro[4.5]decan-8-ylmethyl)boranuide?
The IUPAC name of trifluoro(1-oxa-8-azoniaspiro[4.5]decan-8-ylmethyl)boranuide (CID 90313784) is trifluoro(1-oxa-8-azoniaspiro[4.5]decan-8-ylmethyl)boranuide.
What is the SMILES notation for trifluoro(1-oxa-8-azoniaspiro[4.5]decan-8-ylmethyl)boranuide?
The canonical SMILES for trifluoro(1-oxa-8-azoniaspiro[4.5]decan-8-ylmethyl)boranuide is F[B-](F)(F)C[NH+]1CCC2(CCCO2)CC1.
What is the InChIKey of trifluoro(1-oxa-8-azoniaspiro[4.5]decan-8-ylmethyl)boranuide?
The InChIKey is XUPVCKLHFPBLCV-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H16BF3NO/c11-10(12,13)8-14-5-3-9(4-6-14)2-1-7-15-9/h1-8H2/q-1/p+1.
What are the key properties of trifluoro(1-oxa-8-azoniaspiro[4.5]decan-8-ylmethyl)boranuide?
trifluoro(1-oxa-8-azoniaspiro[4.5]decan-8-ylmethyl)boranuide has a molecular weight of 223.05 g/mol, XLogP of 0.60, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoro(1-oxa-8-azoniaspiro[4.5]decan-8-ylmethyl)boranuide is sourced from PubChem (CID 90313784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).