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

C32H46B3BrF6N2O6 — CID 157115131

IUPAC4-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
SMILESCC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2ccc(N)cc2C(F)(F)F)OC1(C)C.Nc1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C13H17BF3NO2.C12H24B2O4.C7H5BrF3N/c1-11(2)12(3,4)20-14(19-11)10-6-5-8(18)7-9(10)13(15,16)17;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;8-6-2-1-4(12)3-5(6)7(9,10)11/h5-7H,18H2,1-4H3;1-8H3;1-3H,12H2
InChIKeyAHHRTTFUEBLMFW-UHFFFAOYSA-N
MW781.06 g/mol
LogP7.89
Rot. Bonds2

About 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

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 (PubChem CID 157115131) has the molecular formula C32H46B3BrF6N2O6 and a molecular weight of 781.06 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID157115131
Molecular FormulaC32H46B3BrF6N2O6
Molecular Weight781.06 g/mol
Exact Mass780.27
IUPAC Name4-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
SMILESCC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2ccc(N)cc2C(F)(F)F)OC1(C)C.Nc1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C13H17BF3NO2.C12H24B2O4.C7H5BrF3N/c1-11(2)12(3,4)20-14(19-11)10-6-5-8(18)7-9(10)13(15,16)17;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;8-6-2-1-4(12)3-5(6)7(9,10)11/h5-7H,18H2,1-4H3;1-8H3;1-3H,12H2
InChIKeyAHHRTTFUEBLMFW-UHFFFAOYSA-N
XLogP7.89
TPSA107.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500781.06
LogP ≤ 57.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2ccc(N)cc2C(F)(F)F)OC1(C)C.Nc1ccc(Br)c(C(F)(F)F)c1.
What is the InChIKey of 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?
The InChIKey is AHHRTTFUEBLMFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BF3NO2.C12H24B2O4.C7H5BrF3N/c1-11(2)12(3,4)20-14(19-11)10-6-5-8(18)7-9(10)13(15,16)17;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;8-6-2-1-4(12)3-5(6)7(9,10)11/h5-7H,18H2,1-4H3;1-8H3;1-3H,12H2.
What are the key properties of 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?
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 has a molecular weight of 781.06 g/mol, XLogP of 7.89, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157115131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).