tris[(2,2-dichlorocyclopropyl)methyl] borate

C12H15BCl6O3 — CID 25178247

IUPACtris[(2,2-dichlorocyclopropyl)methyl] borate
SMILESClC1(Cl)CC1COB(OCC1CC1(Cl)Cl)OCC1CC1(Cl)Cl
InChIInChI=1S/C12H15BCl6O3/c14-10(15)1-7(10)4-20-13(21-5-8-2-11(8,16)17)22-6-9-3-12(9,18)19/h7-9H,1-6H2
InChIKeyPLVVKCMOBDVWSP-UHFFFAOYSA-N
MW430.78 g/mol
LogP4.60
Rot. Bonds9

About tris[(2,2-dichlorocyclopropyl)methyl] borate

tris[(2,2-dichlorocyclopropyl)methyl] borate (PubChem CID 25178247) has the molecular formula C12H15BCl6O3 and a molecular weight of 430.78 g/mol. Its IUPAC name is tris[(2,2-dichlorocyclopropyl)methyl] borate.

Molecular Properties

Compound Nametris[(2,2-dichlorocyclopropyl)methyl] borate
PubChem CID25178247
Molecular FormulaC12H15BCl6O3
Molecular Weight430.78 g/mol
Exact Mass427.92
IUPAC Nametris[(2,2-dichlorocyclopropyl)methyl] borate
SMILESClC1(Cl)CC1COB(OCC1CC1(Cl)Cl)OCC1CC1(Cl)Cl
InChIInChI=1S/C12H15BCl6O3/c14-10(15)1-7(10)4-20-13(21-5-8-2-11(8,16)17)22-6-9-3-12(9,18)19/h7-9H,1-6H2
InChIKeyPLVVKCMOBDVWSP-UHFFFAOYSA-N
XLogP4.60
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.78
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tris[(2,2-dichlorocyclopropyl)methyl] borate?
The IUPAC name of tris[(2,2-dichlorocyclopropyl)methyl] borate (CID 25178247) is tris[(2,2-dichlorocyclopropyl)methyl] borate.
What is the SMILES notation for tris[(2,2-dichlorocyclopropyl)methyl] borate?
The canonical SMILES for tris[(2,2-dichlorocyclopropyl)methyl] borate is ClC1(Cl)CC1COB(OCC1CC1(Cl)Cl)OCC1CC1(Cl)Cl.
What is the InChIKey of tris[(2,2-dichlorocyclopropyl)methyl] borate?
The InChIKey is PLVVKCMOBDVWSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BCl6O3/c14-10(15)1-7(10)4-20-13(21-5-8-2-11(8,16)17)22-6-9-3-12(9,18)19/h7-9H,1-6H2.
What are the key properties of tris[(2,2-dichlorocyclopropyl)methyl] borate?
tris[(2,2-dichlorocyclopropyl)methyl] borate has a molecular weight of 430.78 g/mol, XLogP of 4.60, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tris[(2,2-dichlorocyclopropyl)methyl] borate is sourced from PubChem (CID 25178247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).