6-methyl-2-[2-(trifluoromethyl)cyclopropyl]-1,3,6,2-dioxazaborocane-4,8-dione

C9H11BF3NO4 — CID 67951113

IUPAC6-methyl-2-[2-(trifluoromethyl)cyclopropyl]-1,3,6,2-dioxazaborocane-4,8-dione
SMILESCN1CC(=O)OB(C2CC2C(F)(F)F)OC(=O)C1
InChIInChI=1S/C9H11BF3NO4/c1-14-3-7(15)17-10(18-8(16)4-14)6-2-5(6)9(11,12)13/h5-6H,2-4H2,1H3
InChIKeyMZVOQXONPHPGGX-UHFFFAOYSA-N
MW265.00 g/mol
LogP0.46
Rot. Bonds1

About 6-methyl-2-[2-(trifluoromethyl)cyclopropyl]-1,3,6,2-dioxazaborocane-4,8-dione

6-methyl-2-[2-(trifluoromethyl)cyclopropyl]-1,3,6,2-dioxazaborocane-4,8-dione (PubChem CID 67951113) has the molecular formula C9H11BF3NO4 and a molecular weight of 265.00 g/mol. Its IUPAC name is 6-methyl-2-[2-(trifluoromethyl)cyclopropyl]-1,3,6,2-dioxazaborocane-4,8-dione.

Molecular Properties

Compound Name6-methyl-2-[2-(trifluoromethyl)cyclopropyl]-1,3,6,2-dioxazaborocane-4,8-dione
PubChem CID67951113
Molecular FormulaC9H11BF3NO4
Molecular Weight265.00 g/mol
Exact Mass265.07
IUPAC Name6-methyl-2-[2-(trifluoromethyl)cyclopropyl]-1,3,6,2-dioxazaborocane-4,8-dione
SMILESCN1CC(=O)OB(C2CC2C(F)(F)F)OC(=O)C1
InChIInChI=1S/C9H11BF3NO4/c1-14-3-7(15)17-10(18-8(16)4-14)6-2-5(6)9(11,12)13/h5-6H,2-4H2,1H3
InChIKeyMZVOQXONPHPGGX-UHFFFAOYSA-N
XLogP0.46
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.00
LogP ≤ 50.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 6-methyl-2-[2-(trifluoromethyl)cyclopropyl]-1,3,6,2-dioxazaborocane-4,8-dione?
The IUPAC name of 6-methyl-2-[2-(trifluoromethyl)cyclopropyl]-1,3,6,2-dioxazaborocane-4,8-dione (CID 67951113) is 6-methyl-2-[2-(trifluoromethyl)cyclopropyl]-1,3,6,2-dioxazaborocane-4,8-dione.
What is the SMILES notation for 6-methyl-2-[2-(trifluoromethyl)cyclopropyl]-1,3,6,2-dioxazaborocane-4,8-dione?
The canonical SMILES for 6-methyl-2-[2-(trifluoromethyl)cyclopropyl]-1,3,6,2-dioxazaborocane-4,8-dione is CN1CC(=O)OB(C2CC2C(F)(F)F)OC(=O)C1.
What is the InChIKey of 6-methyl-2-[2-(trifluoromethyl)cyclopropyl]-1,3,6,2-dioxazaborocane-4,8-dione?
The InChIKey is MZVOQXONPHPGGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BF3NO4/c1-14-3-7(15)17-10(18-8(16)4-14)6-2-5(6)9(11,12)13/h5-6H,2-4H2,1H3.
What are the key properties of 6-methyl-2-[2-(trifluoromethyl)cyclopropyl]-1,3,6,2-dioxazaborocane-4,8-dione?
6-methyl-2-[2-(trifluoromethyl)cyclopropyl]-1,3,6,2-dioxazaborocane-4,8-dione has a molecular weight of 265.00 g/mol, XLogP of 0.46, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-[2-(trifluoromethyl)cyclopropyl]-1,3,6,2-dioxazaborocane-4,8-dione is sourced from PubChem (CID 67951113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).