2-(2-chloro-6-fluorophenyl)-4-methyl-6-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1H-benzimidazole

C22H13ClF4N4 — CID 67378435

IUPAC2-(2-chloro-6-fluorophenyl)-4-methyl-6-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1H-benzimidazole
SMILESCc1cc(-c2nc3ccc(C(F)(F)F)cc3[nH]2)cc2[nH]c(-c3c(F)cccc3Cl)nc12
InChIInChI=1S/C22H13ClF4N4/c1-10-7-11(20-28-15-6-5-12(22(25,26)27)9-16(15)29-20)8-17-19(10)31-21(30-17)18-13(23)3-2-4-14(18)24/h2-9H,1H3,(H,28,29)(H,30,31)
InChIKeyMVMHVQMLNFXGIP-UHFFFAOYSA-N
MW444.82 g/mol
LogP6.89
Rot. Bonds2

About 2-(2-chloro-6-fluorophenyl)-4-methyl-6-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1H-benzimidazole

2-(2-chloro-6-fluorophenyl)-4-methyl-6-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1H-benzimidazole (PubChem CID 67378435) has the molecular formula C22H13ClF4N4 and a molecular weight of 444.82 g/mol. Its IUPAC name is 2-(2-chloro-6-fluorophenyl)-4-methyl-6-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1H-benzimidazole.

Molecular Properties

Compound Name2-(2-chloro-6-fluorophenyl)-4-methyl-6-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1H-benzimidazole
PubChem CID67378435
Molecular FormulaC22H13ClF4N4
Molecular Weight444.82 g/mol
Exact Mass444.08
IUPAC Name2-(2-chloro-6-fluorophenyl)-4-methyl-6-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1H-benzimidazole
SMILESCc1cc(-c2nc3ccc(C(F)(F)F)cc3[nH]2)cc2[nH]c(-c3c(F)cccc3Cl)nc12
InChIInChI=1S/C22H13ClF4N4/c1-10-7-11(20-28-15-6-5-12(22(25,26)27)9-16(15)29-20)8-17-19(10)31-21(30-17)18-13(23)3-2-4-14(18)24/h2-9H,1H3,(H,28,29)(H,30,31)
InChIKeyMVMHVQMLNFXGIP-UHFFFAOYSA-N
XLogP6.89
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.82
LogP ≤ 56.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-6-fluorophenyl)-4-methyl-6-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1H-benzimidazole?
The IUPAC name of 2-(2-chloro-6-fluorophenyl)-4-methyl-6-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1H-benzimidazole (CID 67378435) is 2-(2-chloro-6-fluorophenyl)-4-methyl-6-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1H-benzimidazole.
What is the SMILES notation for 2-(2-chloro-6-fluorophenyl)-4-methyl-6-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1H-benzimidazole?
The canonical SMILES for 2-(2-chloro-6-fluorophenyl)-4-methyl-6-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1H-benzimidazole is Cc1cc(-c2nc3ccc(C(F)(F)F)cc3[nH]2)cc2[nH]c(-c3c(F)cccc3Cl)nc12.
What is the InChIKey of 2-(2-chloro-6-fluorophenyl)-4-methyl-6-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1H-benzimidazole?
The InChIKey is MVMHVQMLNFXGIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13ClF4N4/c1-10-7-11(20-28-15-6-5-12(22(25,26)27)9-16(15)29-20)8-17-19(10)31-21(30-17)18-13(23)3-2-4-14(18)24/h2-9H,1H3,(H,28,29)(H,30,31).
What are the key properties of 2-(2-chloro-6-fluorophenyl)-4-methyl-6-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1H-benzimidazole?
2-(2-chloro-6-fluorophenyl)-4-methyl-6-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1H-benzimidazole has a molecular weight of 444.82 g/mol, XLogP of 6.89, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-6-fluorophenyl)-4-methyl-6-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1H-benzimidazole is sourced from PubChem (CID 67378435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).