2-[4-[5-(bromomethyl)-3-chloro-2-pyridinyl]phenyl]-6-(trifluoromethyl)-1H-benzimidazole

C20H12BrClF3N3 — CID 25061702

IUPAC2-[4-[5-(bromomethyl)-3-chloro-2-pyridinyl]phenyl]-6-(trifluoromethyl)-1H-benzimidazole
SMILESFC(F)(F)c1ccc2nc(-c3ccc(-c4ncc(CBr)cc4Cl)cc3)[nH]c2c1
InChIInChI=1S/C20H12BrClF3N3/c21-9-11-7-15(22)18(26-10-11)12-1-3-13(4-2-12)19-27-16-6-5-14(20(23,24)25)8-17(16)28-19/h1-8,10H,9H2,(H,27,28)
InChIKeyWYINUGNGTQAKGE-UHFFFAOYSA-N
MW466.69 g/mol
LogP6.86
Rot. Bonds3

About 2-[4-[5-(bromomethyl)-3-chloro-2-pyridinyl]phenyl]-6-(trifluoromethyl)-1H-benzimidazole

2-[4-[5-(bromomethyl)-3-chloro-2-pyridinyl]phenyl]-6-(trifluoromethyl)-1H-benzimidazole (PubChem CID 25061702) has the molecular formula C20H12BrClF3N3 and a molecular weight of 466.69 g/mol. Its IUPAC name is 2-[4-[5-(bromomethyl)-3-chloro-2-pyridinyl]phenyl]-6-(trifluoromethyl)-1H-benzimidazole.

Molecular Properties

Compound Name2-[4-[5-(bromomethyl)-3-chloro-2-pyridinyl]phenyl]-6-(trifluoromethyl)-1H-benzimidazole
PubChem CID25061702
Molecular FormulaC20H12BrClF3N3
Molecular Weight466.69 g/mol
Exact Mass464.99
IUPAC Name2-[4-[5-(bromomethyl)-3-chloro-2-pyridinyl]phenyl]-6-(trifluoromethyl)-1H-benzimidazole
SMILESFC(F)(F)c1ccc2nc(-c3ccc(-c4ncc(CBr)cc4Cl)cc3)[nH]c2c1
InChIInChI=1S/C20H12BrClF3N3/c21-9-11-7-15(22)18(26-10-11)12-1-3-13(4-2-12)19-27-16-6-5-14(20(23,24)25)8-17(16)28-19/h1-8,10H,9H2,(H,27,28)
InChIKeyWYINUGNGTQAKGE-UHFFFAOYSA-N
XLogP6.86
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.69
LogP ≤ 56.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-(bromomethyl)-3-chloro-2-pyridinyl]phenyl]-6-(trifluoromethyl)-1H-benzimidazole?
The IUPAC name of 2-[4-[5-(bromomethyl)-3-chloro-2-pyridinyl]phenyl]-6-(trifluoromethyl)-1H-benzimidazole (CID 25061702) is 2-[4-[5-(bromomethyl)-3-chloro-2-pyridinyl]phenyl]-6-(trifluoromethyl)-1H-benzimidazole.
What is the SMILES notation for 2-[4-[5-(bromomethyl)-3-chloro-2-pyridinyl]phenyl]-6-(trifluoromethyl)-1H-benzimidazole?
The canonical SMILES for 2-[4-[5-(bromomethyl)-3-chloro-2-pyridinyl]phenyl]-6-(trifluoromethyl)-1H-benzimidazole is FC(F)(F)c1ccc2nc(-c3ccc(-c4ncc(CBr)cc4Cl)cc3)[nH]c2c1.
What is the InChIKey of 2-[4-[5-(bromomethyl)-3-chloro-2-pyridinyl]phenyl]-6-(trifluoromethyl)-1H-benzimidazole?
The InChIKey is WYINUGNGTQAKGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12BrClF3N3/c21-9-11-7-15(22)18(26-10-11)12-1-3-13(4-2-12)19-27-16-6-5-14(20(23,24)25)8-17(16)28-19/h1-8,10H,9H2,(H,27,28).
What are the key properties of 2-[4-[5-(bromomethyl)-3-chloro-2-pyridinyl]phenyl]-6-(trifluoromethyl)-1H-benzimidazole?
2-[4-[5-(bromomethyl)-3-chloro-2-pyridinyl]phenyl]-6-(trifluoromethyl)-1H-benzimidazole has a molecular weight of 466.69 g/mol, XLogP of 6.86, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-(bromomethyl)-3-chloro-2-pyridinyl]phenyl]-6-(trifluoromethyl)-1H-benzimidazole is sourced from PubChem (CID 25061702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).