2-cyclopropyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-(trifluoromethyl)-1,3-benzothiazole

C17H21BF3NO2S — CID 157033860

IUPAC2-cyclopropyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-(trifluoromethyl)-1,3-benzothiazole
SMILESCC1(C)OB(C2CC2)OC1(C)C.FC(F)(F)c1nc2ccccc2s1
InChIInChI=1S/C9H17BO2.C8H4F3NS/c1-8(2)9(3,4)12-10(11-8)7-5-6-7;9-8(10,11)7-12-5-3-1-2-4-6(5)13-7/h7H,5-6H2,1-4H3;1-4H
InChIKeyBEJOTMGAJQIHRT-UHFFFAOYSA-N
MW371.23 g/mol
LogP5.56
Rot. Bonds1

About 2-cyclopropyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-(trifluoromethyl)-1,3-benzothiazole

2-cyclopropyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-(trifluoromethyl)-1,3-benzothiazole (PubChem CID 157033860) has the molecular formula C17H21BF3NO2S and a molecular weight of 371.23 g/mol. Its IUPAC name is 2-cyclopropyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-(trifluoromethyl)-1,3-benzothiazole.

Molecular Properties

Compound Name2-cyclopropyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-(trifluoromethyl)-1,3-benzothiazole
PubChem CID157033860
Molecular FormulaC17H21BF3NO2S
Molecular Weight371.23 g/mol
Exact Mass371.13
IUPAC Name2-cyclopropyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-(trifluoromethyl)-1,3-benzothiazole
SMILESCC1(C)OB(C2CC2)OC1(C)C.FC(F)(F)c1nc2ccccc2s1
InChIInChI=1S/C9H17BO2.C8H4F3NS/c1-8(2)9(3,4)12-10(11-8)7-5-6-7;9-8(10,11)7-12-5-3-1-2-4-6(5)13-7/h7H,5-6H2,1-4H3;1-4H
InChIKeyBEJOTMGAJQIHRT-UHFFFAOYSA-N
XLogP5.56
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.23
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2-cyclopropyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-(trifluoromethyl)-1,3-benzothiazole?
The IUPAC name of 2-cyclopropyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-(trifluoromethyl)-1,3-benzothiazole (CID 157033860) is 2-cyclopropyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-(trifluoromethyl)-1,3-benzothiazole.
What is the SMILES notation for 2-cyclopropyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-(trifluoromethyl)-1,3-benzothiazole?
The canonical SMILES for 2-cyclopropyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-(trifluoromethyl)-1,3-benzothiazole is CC1(C)OB(C2CC2)OC1(C)C.FC(F)(F)c1nc2ccccc2s1.
What is the InChIKey of 2-cyclopropyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-(trifluoromethyl)-1,3-benzothiazole?
The InChIKey is BEJOTMGAJQIHRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17BO2.C8H4F3NS/c1-8(2)9(3,4)12-10(11-8)7-5-6-7;9-8(10,11)7-12-5-3-1-2-4-6(5)13-7/h7H,5-6H2,1-4H3;1-4H.
What are the key properties of 2-cyclopropyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-(trifluoromethyl)-1,3-benzothiazole?
2-cyclopropyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-(trifluoromethyl)-1,3-benzothiazole has a molecular weight of 371.23 g/mol, XLogP of 5.56, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-(trifluoromethyl)-1,3-benzothiazole is sourced from PubChem (CID 157033860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).