1-benzyl-2,4,5-tris[3,5-bis(trifluoromethyl)phenyl]imidazole

C34H16F18N2 — CID 138757291

IUPAC1-benzyl-2,4,5-tris[3,5-bis(trifluoromethyl)phenyl]imidazole
SMILESFC(F)(F)c1cc(-c2nc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n(Cc3ccccc3)c2-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1
InChIInChI=1S/C34H16F18N2/c35-29(36,37)20-6-17(7-21(12-20)30(38,39)40)26-27(18-8-22(31(41,42)43)13-23(9-18)32(44,45)46)54(15-16-4-2-1-3-5-16)28(53-26)19-10-24(33(47,48)49)14-25(11-19)34(50,51)52/h1-14H,15H2
InChIKeyQTLMJHZPGWDGNP-UHFFFAOYSA-N
MW794.48 g/mol
LogP13.05
Rot. Bonds5

About 1-benzyl-2,4,5-tris[3,5-bis(trifluoromethyl)phenyl]imidazole

1-benzyl-2,4,5-tris[3,5-bis(trifluoromethyl)phenyl]imidazole (PubChem CID 138757291) has the molecular formula C34H16F18N2 and a molecular weight of 794.48 g/mol. Its IUPAC name is 1-benzyl-2,4,5-tris[3,5-bis(trifluoromethyl)phenyl]imidazole.

Molecular Properties

Compound Name1-benzyl-2,4,5-tris[3,5-bis(trifluoromethyl)phenyl]imidazole
PubChem CID138757291
Molecular FormulaC34H16F18N2
Molecular Weight794.48 g/mol
Exact Mass794.10
IUPAC Name1-benzyl-2,4,5-tris[3,5-bis(trifluoromethyl)phenyl]imidazole
SMILESFC(F)(F)c1cc(-c2nc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n(Cc3ccccc3)c2-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1
InChIInChI=1S/C34H16F18N2/c35-29(36,37)20-6-17(7-21(12-20)30(38,39)40)26-27(18-8-22(31(41,42)43)13-23(9-18)32(44,45)46)54(15-16-4-2-1-3-5-16)28(53-26)19-10-24(33(47,48)49)14-25(11-19)34(50,51)52/h1-14H,15H2
InChIKeyQTLMJHZPGWDGNP-UHFFFAOYSA-N
XLogP13.05
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500794.48
LogP ≤ 513.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2,4,5-tris[3,5-bis(trifluoromethyl)phenyl]imidazole?
The IUPAC name of 1-benzyl-2,4,5-tris[3,5-bis(trifluoromethyl)phenyl]imidazole (CID 138757291) is 1-benzyl-2,4,5-tris[3,5-bis(trifluoromethyl)phenyl]imidazole.
What is the SMILES notation for 1-benzyl-2,4,5-tris[3,5-bis(trifluoromethyl)phenyl]imidazole?
The canonical SMILES for 1-benzyl-2,4,5-tris[3,5-bis(trifluoromethyl)phenyl]imidazole is FC(F)(F)c1cc(-c2nc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n(Cc3ccccc3)c2-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1.
What is the InChIKey of 1-benzyl-2,4,5-tris[3,5-bis(trifluoromethyl)phenyl]imidazole?
The InChIKey is QTLMJHZPGWDGNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H16F18N2/c35-29(36,37)20-6-17(7-21(12-20)30(38,39)40)26-27(18-8-22(31(41,42)43)13-23(9-18)32(44,45)46)54(15-16-4-2-1-3-5-16)28(53-26)19-10-24(33(47,48)49)14-25(11-19)34(50,51)52/h1-14H,15H2.
What are the key properties of 1-benzyl-2,4,5-tris[3,5-bis(trifluoromethyl)phenyl]imidazole?
1-benzyl-2,4,5-tris[3,5-bis(trifluoromethyl)phenyl]imidazole has a molecular weight of 794.48 g/mol, XLogP of 13.05, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2,4,5-tris[3,5-bis(trifluoromethyl)phenyl]imidazole is sourced from PubChem (CID 138757291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).