3-butyl-5-(trifluoromethyl)-3a,4-dihydrobenzimidazole

C12H15F3N2 — CID 162572830

IUPAC3-butyl-5-(trifluoromethyl)-3a,4-dihydrobenzimidazole
SMILESCCCCN1C=NC2=CC=C(C(F)(F)F)CC21
InChIInChI=1S/C12H15F3N2/c1-2-3-6-17-8-16-10-5-4-9(7-11(10)17)12(13,14)15/h4-5,8,11H,2-3,6-7H2,1H3
InChIKeyRBOHEHSVIYKZGB-UHFFFAOYSA-N
MW244.26 g/mol
LogP3.28
Rot. Bonds3

About 3-butyl-5-(trifluoromethyl)-3a,4-dihydrobenzimidazole

3-butyl-5-(trifluoromethyl)-3a,4-dihydrobenzimidazole (PubChem CID 162572830) has the molecular formula C12H15F3N2 and a molecular weight of 244.26 g/mol. Its IUPAC name is 3-butyl-5-(trifluoromethyl)-3a,4-dihydrobenzimidazole.

Molecular Properties

Compound Name3-butyl-5-(trifluoromethyl)-3a,4-dihydrobenzimidazole
PubChem CID162572830
Molecular FormulaC12H15F3N2
Molecular Weight244.26 g/mol
Exact Mass244.12
IUPAC Name3-butyl-5-(trifluoromethyl)-3a,4-dihydrobenzimidazole
SMILESCCCCN1C=NC2=CC=C(C(F)(F)F)CC21
InChIInChI=1S/C12H15F3N2/c1-2-3-6-17-8-16-10-5-4-9(7-11(10)17)12(13,14)15/h4-5,8,11H,2-3,6-7H2,1H3
InChIKeyRBOHEHSVIYKZGB-UHFFFAOYSA-N
XLogP3.28
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.26
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-5-(trifluoromethyl)-3a,4-dihydrobenzimidazole?
The IUPAC name of 3-butyl-5-(trifluoromethyl)-3a,4-dihydrobenzimidazole (CID 162572830) is 3-butyl-5-(trifluoromethyl)-3a,4-dihydrobenzimidazole.
What is the SMILES notation for 3-butyl-5-(trifluoromethyl)-3a,4-dihydrobenzimidazole?
The canonical SMILES for 3-butyl-5-(trifluoromethyl)-3a,4-dihydrobenzimidazole is CCCCN1C=NC2=CC=C(C(F)(F)F)CC21.
What is the InChIKey of 3-butyl-5-(trifluoromethyl)-3a,4-dihydrobenzimidazole?
The InChIKey is RBOHEHSVIYKZGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2/c1-2-3-6-17-8-16-10-5-4-9(7-11(10)17)12(13,14)15/h4-5,8,11H,2-3,6-7H2,1H3.
What are the key properties of 3-butyl-5-(trifluoromethyl)-3a,4-dihydrobenzimidazole?
3-butyl-5-(trifluoromethyl)-3a,4-dihydrobenzimidazole has a molecular weight of 244.26 g/mol, XLogP of 3.28, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-5-(trifluoromethyl)-3a,4-dihydrobenzimidazole is sourced from PubChem (CID 162572830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).