5-bromo-6-(trifluoromethyl)-1H-benzimidazole;5-bromo-6-(trifluoromethyl)-1-tritylbenzimidazole;6-bromo-5-(trifluoromethyl)-1-tritylbenzimidazole

C62H40Br3F9N6 — CID 158241932

IUPAC5-bromo-6-(trifluoromethyl)-1H-benzimidazole;5-bromo-6-(trifluoromethyl)-1-tritylbenzimidazole;6-bromo-5-(trifluoromethyl)-1-tritylbenzimidazole
SMILESFC(F)(F)c1cc2[nH]cnc2cc1Br.FC(F)(F)c1cc2c(cc1Br)ncn2C(c1ccccc1)(c1ccccc1)c1ccccc1.FC(F)(F)c1cc2ncn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2cc1Br
InChIInChI=1S/2C27H18BrF3N2.C8H4BrF3N2/c28-23-17-24-25(16-22(23)27(29,30)31)33(18-32-24)26(19-10-4-1-5-11-19,20-12-6-2-7-13-20)21-14-8-3-9-15-21;28-23-17-25-24(16-22(23)27(29,30)31)32-18-33(25)26(19-10-4-1-5-11-19,20-12-6-2-7-13-20)21-14-8-3-9-15-21;9-5-2-7-6(13-3-14-7)1-4(5)8(10,11)12/h2*1-18H;1-3H,(H,13,14)
InChIKeyGFQKQSDMSCTFDC-UHFFFAOYSA-N
MW1279.74 g/mol
LogP18.66
Rot. Bonds8

About 5-bromo-6-(trifluoromethyl)-1H-benzimidazole;5-bromo-6-(trifluoromethyl)-1-tritylbenzimidazole;6-bromo-5-(trifluoromethyl)-1-tritylbenzimidazole

5-bromo-6-(trifluoromethyl)-1H-benzimidazole;5-bromo-6-(trifluoromethyl)-1-tritylbenzimidazole;6-bromo-5-(trifluoromethyl)-1-tritylbenzimidazole (PubChem CID 158241932) has the molecular formula C62H40Br3F9N6 and a molecular weight of 1279.74 g/mol. Its IUPAC name is 5-bromo-6-(trifluoromethyl)-1H-benzimidazole;5-bromo-6-(trifluoromethyl)-1-tritylbenzimidazole;6-bromo-5-(trifluoromethyl)-1-tritylbenzimidazole.

Molecular Properties

Compound Name5-bromo-6-(trifluoromethyl)-1H-benzimidazole;5-bromo-6-(trifluoromethyl)-1-tritylbenzimidazole;6-bromo-5-(trifluoromethyl)-1-tritylbenzimidazole
PubChem CID158241932
Molecular FormulaC62H40Br3F9N6
Molecular Weight1279.74 g/mol
Exact Mass1276.07
IUPAC Name5-bromo-6-(trifluoromethyl)-1H-benzimidazole;5-bromo-6-(trifluoromethyl)-1-tritylbenzimidazole;6-bromo-5-(trifluoromethyl)-1-tritylbenzimidazole
SMILESFC(F)(F)c1cc2[nH]cnc2cc1Br.FC(F)(F)c1cc2c(cc1Br)ncn2C(c1ccccc1)(c1ccccc1)c1ccccc1.FC(F)(F)c1cc2ncn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2cc1Br
InChIInChI=1S/2C27H18BrF3N2.C8H4BrF3N2/c28-23-17-24-25(16-22(23)27(29,30)31)33(18-32-24)26(19-10-4-1-5-11-19,20-12-6-2-7-13-20)21-14-8-3-9-15-21;28-23-17-25-24(16-22(23)27(29,30)31)32-18-33(25)26(19-10-4-1-5-11-19,20-12-6-2-7-13-20)21-14-8-3-9-15-21;9-5-2-7-6(13-3-14-7)1-4(5)8(10,11)12/h2*1-18H;1-3H,(H,13,14)
InChIKeyGFQKQSDMSCTFDC-UHFFFAOYSA-N
XLogP18.66
TPSA64.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001279.74
LogP ≤ 518.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-(trifluoromethyl)-1H-benzimidazole;5-bromo-6-(trifluoromethyl)-1-tritylbenzimidazole;6-bromo-5-(trifluoromethyl)-1-tritylbenzimidazole?
The IUPAC name of 5-bromo-6-(trifluoromethyl)-1H-benzimidazole;5-bromo-6-(trifluoromethyl)-1-tritylbenzimidazole;6-bromo-5-(trifluoromethyl)-1-tritylbenzimidazole (CID 158241932) is 5-bromo-6-(trifluoromethyl)-1H-benzimidazole;5-bromo-6-(trifluoromethyl)-1-tritylbenzimidazole;6-bromo-5-(trifluoromethyl)-1-tritylbenzimidazole.
What is the SMILES notation for 5-bromo-6-(trifluoromethyl)-1H-benzimidazole;5-bromo-6-(trifluoromethyl)-1-tritylbenzimidazole;6-bromo-5-(trifluoromethyl)-1-tritylbenzimidazole?
The canonical SMILES for 5-bromo-6-(trifluoromethyl)-1H-benzimidazole;5-bromo-6-(trifluoromethyl)-1-tritylbenzimidazole;6-bromo-5-(trifluoromethyl)-1-tritylbenzimidazole is FC(F)(F)c1cc2[nH]cnc2cc1Br.FC(F)(F)c1cc2c(cc1Br)ncn2C(c1ccccc1)(c1ccccc1)c1ccccc1.FC(F)(F)c1cc2ncn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2cc1Br.
What is the InChIKey of 5-bromo-6-(trifluoromethyl)-1H-benzimidazole;5-bromo-6-(trifluoromethyl)-1-tritylbenzimidazole;6-bromo-5-(trifluoromethyl)-1-tritylbenzimidazole?
The InChIKey is GFQKQSDMSCTFDC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C27H18BrF3N2.C8H4BrF3N2/c28-23-17-24-25(16-22(23)27(29,30)31)33(18-32-24)26(19-10-4-1-5-11-19,20-12-6-2-7-13-20)21-14-8-3-9-15-21;28-23-17-25-24(16-22(23)27(29,30)31)32-18-33(25)26(19-10-4-1-5-11-19,20-12-6-2-7-13-20)21-14-8-3-9-15-21;9-5-2-7-6(13-3-14-7)1-4(5)8(10,11)12/h2*1-18H;1-3H,(H,13,14).
What are the key properties of 5-bromo-6-(trifluoromethyl)-1H-benzimidazole;5-bromo-6-(trifluoromethyl)-1-tritylbenzimidazole;6-bromo-5-(trifluoromethyl)-1-tritylbenzimidazole?
5-bromo-6-(trifluoromethyl)-1H-benzimidazole;5-bromo-6-(trifluoromethyl)-1-tritylbenzimidazole;6-bromo-5-(trifluoromethyl)-1-tritylbenzimidazole has a molecular weight of 1279.74 g/mol, XLogP of 18.66, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-(trifluoromethyl)-1H-benzimidazole;5-bromo-6-(trifluoromethyl)-1-tritylbenzimidazole;6-bromo-5-(trifluoromethyl)-1-tritylbenzimidazole is sourced from PubChem (CID 158241932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).