2-[2,4-bis(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;ethane

C16H21BF6O2 — CID 171507112

IUPAC2-[2,4-bis(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;ethane
SMILESCC.CC1(C)OB(c2ccc(C(F)(F)F)cc2C(F)(F)F)OC1(C)C
InChIInChI=1S/C14H15BF6O2.C2H6/c1-11(2)12(3,4)23-15(22-11)10-6-5-8(13(16,17)18)7-9(10)14(19,20)21;1-2/h5-7H,1-4H3;1-2H3
InChIKeyILHUPKDUTSBNMQ-UHFFFAOYSA-N
MW370.14 g/mol
LogP5.05
Rot. Bonds1

About 2-[2,4-bis(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;ethane

2-[2,4-bis(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;ethane (PubChem CID 171507112) has the molecular formula C16H21BF6O2 and a molecular weight of 370.14 g/mol. Its IUPAC name is 2-[2,4-bis(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;ethane.

Molecular Properties

Compound Name2-[2,4-bis(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;ethane
PubChem CID171507112
Molecular FormulaC16H21BF6O2
Molecular Weight370.14 g/mol
Exact Mass370.15
IUPAC Name2-[2,4-bis(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;ethane
SMILESCC.CC1(C)OB(c2ccc(C(F)(F)F)cc2C(F)(F)F)OC1(C)C
InChIInChI=1S/C14H15BF6O2.C2H6/c1-11(2)12(3,4)23-15(22-11)10-6-5-8(13(16,17)18)7-9(10)14(19,20)21;1-2/h5-7H,1-4H3;1-2H3
InChIKeyILHUPKDUTSBNMQ-UHFFFAOYSA-N
XLogP5.05
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.14
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[2,4-bis(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;ethane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethane;4,4,5,5-tetramethyl-2-[2-methyl-5-(trifluoromethyl)phenyl]-1,3,2-dioxaborolane
CID 144704237
triethyl-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]silane
CID 101476740
N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)phenyl]acetamide
CID 171393278
4-bromo-3-(trifluoromethyl)aniline;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)aniline;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 157115131
N-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)benzamide
CID 138805676
2-[2-diethoxyphosphoryl-4-(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 166610082
ethyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)benzoate
CID 155731398
2-[3,4-bis(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 56973217
CID 172607579
CID 172607579
tert-butyl N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]carbamate
CID 56973310
N-cyclopentyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)benzenesulfonamide
CID 165368859
1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)phenyl]piperidin-2-one
CID 75486712

Frequently Asked Questions

What is the IUPAC name of 2-[2,4-bis(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;ethane?
The IUPAC name of 2-[2,4-bis(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;ethane (CID 171507112) is 2-[2,4-bis(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;ethane.
What is the SMILES notation for 2-[2,4-bis(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;ethane?
The canonical SMILES for 2-[2,4-bis(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;ethane is CC.CC1(C)OB(c2ccc(C(F)(F)F)cc2C(F)(F)F)OC1(C)C.
What is the InChIKey of 2-[2,4-bis(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;ethane?
The InChIKey is ILHUPKDUTSBNMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BF6O2.C2H6/c1-11(2)12(3,4)23-15(22-11)10-6-5-8(13(16,17)18)7-9(10)14(19,20)21;1-2/h5-7H,1-4H3;1-2H3.
What are the key properties of 2-[2,4-bis(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;ethane?
2-[2,4-bis(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;ethane has a molecular weight of 370.14 g/mol, XLogP of 5.05, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,4-bis(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;ethane is sourced from PubChem (CID 171507112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).