N-[3-bromo-2-(bromomethyl)phenyl]-2,2,2-trifluoroacetamide;3-bromo-2-methylaniline;4-bromo-2-(trifluoromethyl)-1H-indole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)-1H-indole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

C52H60B3Br4F9N4O7 — CID 159085296

IUPACN-[3-bromo-2-(bromomethyl)phenyl]-2,2,2-trifluoroacetamide;3-bromo-2-methylaniline;4-bromo-2-(trifluoromethyl)-1H-indole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)-1H-indole;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(c2cccc3[nH]c(C(F)(F)F)cc23)OC1(C)C.Cc1c(N)cccc1Br.FC(F)(F)c1cc2c(Br)cccc2[nH]1.O=C(Nc1cccc(Br)c1CBr)C(F)(F)F
InChIInChI=1S/C15H17BF3NO2.C12H24B2O4.C9H6Br2F3NO.C9H5BrF3N.C7H8BrN/c1-13(2)14(3,4)22-16(21-13)10-6-5-7-11-9(10)8-12(20-11)15(17,18)19;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;10-4-5-6(11)2-1-3-7(5)15-8(16)9(12,13)14;10-6-2-1-3-7-5(6)4-8(14-7)9(11,12)13;1-5-6(8)3-2-4-7(5)9/h5-8,20H,1-4H3;1-8H3;1-3H,4H2,(H,15,16);1-4,14H;2-4H,9H2,1H3
InChIKeyKBJJPTPPVNADTF-UHFFFAOYSA-N
MW1376.11 g/mol
LogP15.87
Rot. Bonds4

About N-[3-bromo-2-(bromomethyl)phenyl]-2,2,2-trifluoroacetamide;3-bromo-2-methylaniline;4-bromo-2-(trifluoromethyl)-1H-indole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)-1H-indole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

N-[3-bromo-2-(bromomethyl)phenyl]-2,2,2-trifluoroacetamide;3-bromo-2-methylaniline;4-bromo-2-(trifluoromethyl)-1H-indole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)-1H-indole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (PubChem CID 159085296) has the molecular formula C52H60B3Br4F9N4O7 and a molecular weight of 1376.11 g/mol. Its IUPAC name is N-[3-bromo-2-(bromomethyl)phenyl]-2,2,2-trifluoroacetamide;3-bromo-2-methylaniline;4-bromo-2-(trifluoromethyl)-1H-indole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)-1H-indole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

Molecular Properties

Compound NameN-[3-bromo-2-(bromomethyl)phenyl]-2,2,2-trifluoroacetamide;3-bromo-2-methylaniline;4-bromo-2-(trifluoromethyl)-1H-indole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)-1H-indole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
PubChem CID159085296
Molecular FormulaC52H60B3Br4F9N4O7
Molecular Weight1376.11 g/mol
Exact Mass1372.13
IUPAC NameN-[3-bromo-2-(bromomethyl)phenyl]-2,2,2-trifluoroacetamide;3-bromo-2-methylaniline;4-bromo-2-(trifluoromethyl)-1H-indole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)-1H-indole;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(c2cccc3[nH]c(C(F)(F)F)cc23)OC1(C)C.Cc1c(N)cccc1Br.FC(F)(F)c1cc2c(Br)cccc2[nH]1.O=C(Nc1cccc(Br)c1CBr)C(F)(F)F
InChIInChI=1S/C15H17BF3NO2.C12H24B2O4.C9H6Br2F3NO.C9H5BrF3N.C7H8BrN/c1-13(2)14(3,4)22-16(21-13)10-6-5-7-11-9(10)8-12(20-11)15(17,18)19;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;10-4-5-6(11)2-1-3-7(5)15-8(16)9(12,13)14;10-6-2-1-3-7-5(6)4-8(14-7)9(11,12)13;1-5-6(8)3-2-4-7(5)9/h5-8,20H,1-4H3;1-8H3;1-3H,4H2,(H,15,16);1-4,14H;2-4H,9H2,1H3
InChIKeyKBJJPTPPVNADTF-UHFFFAOYSA-N
XLogP15.87
TPSA142.08 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001376.11
LogP ≤ 515.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[3-bromo-2-(bromomethyl)phenyl]-2,2,2-trifluoroacetamide;3-bromo-2-methylaniline;4-bromo-2-(trifluoromethyl)-1H-indole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)-1H-indole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane with MolForge

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Related Compounds

N-[3-bromo-2-(bromomethyl)phenyl]-2,2,2-trifluoroacetamide;3-bromo-2-methylaniline;4-bromo-2-(trifluoromethyl)-1H-indole
CID 157298814
4-bromo-3-fluoro-1H-indole;3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 157932892
2-bromo-9H-carbazole;2-bromo-9-methylcarbazole;ethane;iodomethane;9-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 158452645
4-Bromo-9-methylcarbazole;9-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 158986043
4-bromo-1,2-dihydroindol-2-ylium;1H-indole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2-dihydroindol-2-ylium;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 159289971
9-(3-Bromophenyl)carbazole;9-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 159325244
4-bromo-7-fluoro-1H-indole;7-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 159472276
4-bromo-1H-indole;1H-indole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 159615943
6-bromo-2-phenyl-1H-indole;4,4,5,5-tetramethyl-2-(2-phenyl-3H-inden-5-yl)-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 159929263
4-bromo-7-fluoro-1H-indole;7-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole;methane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 160650086
4-bromo-9H-carbazole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-carbazole
CID 160902479
2-Bromo-9-phenylcarbazole;deuterio(fluoro)methane;9-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 161179268

Frequently Asked Questions

What is the IUPAC name of N-[3-bromo-2-(bromomethyl)phenyl]-2,2,2-trifluoroacetamide;3-bromo-2-methylaniline;4-bromo-2-(trifluoromethyl)-1H-indole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)-1H-indole;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 N-[3-bromo-2-(bromomethyl)phenyl]-2,2,2-trifluoroacetamide;3-bromo-2-methylaniline;4-bromo-2-(trifluoromethyl)-1H-indole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)-1H-indole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (CID 159085296) is N-[3-bromo-2-(bromomethyl)phenyl]-2,2,2-trifluoroacetamide;3-bromo-2-methylaniline;4-bromo-2-(trifluoromethyl)-1H-indole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)-1H-indole;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 N-[3-bromo-2-(bromomethyl)phenyl]-2,2,2-trifluoroacetamide;3-bromo-2-methylaniline;4-bromo-2-(trifluoromethyl)-1H-indole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)-1H-indole;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 N-[3-bromo-2-(bromomethyl)phenyl]-2,2,2-trifluoroacetamide;3-bromo-2-methylaniline;4-bromo-2-(trifluoromethyl)-1H-indole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)-1H-indole;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(c2cccc3[nH]c(C(F)(F)F)cc23)OC1(C)C.Cc1c(N)cccc1Br.FC(F)(F)c1cc2c(Br)cccc2[nH]1.O=C(Nc1cccc(Br)c1CBr)C(F)(F)F.
What is the InChIKey of N-[3-bromo-2-(bromomethyl)phenyl]-2,2,2-trifluoroacetamide;3-bromo-2-methylaniline;4-bromo-2-(trifluoromethyl)-1H-indole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)-1H-indole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
The InChIKey is KBJJPTPPVNADTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BF3NO2.C12H24B2O4.C9H6Br2F3NO.C9H5BrF3N.C7H8BrN/c1-13(2)14(3,4)22-16(21-13)10-6-5-7-11-9(10)8-12(20-11)15(17,18)19;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;10-4-5-6(11)2-1-3-7(5)15-8(16)9(12,13)14;10-6-2-1-3-7-5(6)4-8(14-7)9(11,12)13;1-5-6(8)3-2-4-7(5)9/h5-8,20H,1-4H3;1-8H3;1-3H,4H2,(H,15,16);1-4,14H;2-4H,9H2,1H3.
What are the key properties of N-[3-bromo-2-(bromomethyl)phenyl]-2,2,2-trifluoroacetamide;3-bromo-2-methylaniline;4-bromo-2-(trifluoromethyl)-1H-indole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)-1H-indole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
N-[3-bromo-2-(bromomethyl)phenyl]-2,2,2-trifluoroacetamide;3-bromo-2-methylaniline;4-bromo-2-(trifluoromethyl)-1H-indole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)-1H-indole;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 1376.11 g/mol, XLogP of 15.87, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-bromo-2-(bromomethyl)phenyl]-2,2,2-trifluoroacetamide;3-bromo-2-methylaniline;4-bromo-2-(trifluoromethyl)-1H-indole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)-1H-indole;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 159085296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).