5-bromo-1-pentan-3-yl-7-(trifluoromethyl)benzimidazole

C13H14BrF3N2 — CID 170062122

IUPAC5-bromo-1-pentan-3-yl-7-(trifluoromethyl)benzimidazole
SMILESCCC(CC)n1cnc2cc(Br)cc(C(F)(F)F)c21
InChIInChI=1S/C13H14BrF3N2/c1-3-9(4-2)19-7-18-11-6-8(14)5-10(12(11)19)13(15,16)17/h5-7,9H,3-4H2,1-2H3
InChIKeyNDZCNOJHVJKCFM-UHFFFAOYSA-N
MW335.17 g/mol
LogP5.18
Rot. Bonds3

About 5-bromo-1-pentan-3-yl-7-(trifluoromethyl)benzimidazole

5-bromo-1-pentan-3-yl-7-(trifluoromethyl)benzimidazole (PubChem CID 170062122) has the molecular formula C13H14BrF3N2 and a molecular weight of 335.17 g/mol. Its IUPAC name is 5-bromo-1-pentan-3-yl-7-(trifluoromethyl)benzimidazole.

Molecular Properties

Compound Name5-bromo-1-pentan-3-yl-7-(trifluoromethyl)benzimidazole
PubChem CID170062122
Molecular FormulaC13H14BrF3N2
Molecular Weight335.17 g/mol
Exact Mass334.03
IUPAC Name5-bromo-1-pentan-3-yl-7-(trifluoromethyl)benzimidazole
SMILESCCC(CC)n1cnc2cc(Br)cc(C(F)(F)F)c21
InChIInChI=1S/C13H14BrF3N2/c1-3-9(4-2)19-7-18-11-6-8(14)5-10(12(11)19)13(15,16)17/h5-7,9H,3-4H2,1-2H3
InChIKeyNDZCNOJHVJKCFM-UHFFFAOYSA-N
XLogP5.18
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.17
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-pentan-3-yl-7-(trifluoromethyl)benzimidazole?
The IUPAC name of 5-bromo-1-pentan-3-yl-7-(trifluoromethyl)benzimidazole (CID 170062122) is 5-bromo-1-pentan-3-yl-7-(trifluoromethyl)benzimidazole.
What is the SMILES notation for 5-bromo-1-pentan-3-yl-7-(trifluoromethyl)benzimidazole?
The canonical SMILES for 5-bromo-1-pentan-3-yl-7-(trifluoromethyl)benzimidazole is CCC(CC)n1cnc2cc(Br)cc(C(F)(F)F)c21.
What is the InChIKey of 5-bromo-1-pentan-3-yl-7-(trifluoromethyl)benzimidazole?
The InChIKey is NDZCNOJHVJKCFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrF3N2/c1-3-9(4-2)19-7-18-11-6-8(14)5-10(12(11)19)13(15,16)17/h5-7,9H,3-4H2,1-2H3.
What are the key properties of 5-bromo-1-pentan-3-yl-7-(trifluoromethyl)benzimidazole?
5-bromo-1-pentan-3-yl-7-(trifluoromethyl)benzimidazole has a molecular weight of 335.17 g/mol, XLogP of 5.18, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-pentan-3-yl-7-(trifluoromethyl)benzimidazole is sourced from PubChem (CID 170062122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).