1-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydrobenzimidazole

C11H15F3N2 — CID 116626288

IUPAC1-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydrobenzimidazole
SMILESFC(F)(F)CCCn1cnc2c1CCCC2
InChIInChI=1S/C11H15F3N2/c12-11(13,14)6-3-7-16-8-15-9-4-1-2-5-10(9)16/h8H,1-7H2
InChIKeyJJJALAUWXYTFPP-UHFFFAOYSA-N
MW232.25 g/mol
LogP3.10
Rot. Bonds3

About 1-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydrobenzimidazole

1-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydrobenzimidazole (PubChem CID 116626288) has the molecular formula C11H15F3N2 and a molecular weight of 232.25 g/mol. Its IUPAC name is 1-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydrobenzimidazole.

Molecular Properties

Compound Name1-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydrobenzimidazole
PubChem CID116626288
Molecular FormulaC11H15F3N2
Molecular Weight232.25 g/mol
Exact Mass232.12
IUPAC Name1-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydrobenzimidazole
SMILESFC(F)(F)CCCn1cnc2c1CCCC2
InChIInChI=1S/C11H15F3N2/c12-11(13,14)6-3-7-16-8-15-9-4-1-2-5-10(9)16/h8H,1-7H2
InChIKeyJJJALAUWXYTFPP-UHFFFAOYSA-N
XLogP3.10
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.25
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydrobenzimidazole?
The IUPAC name of 1-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydrobenzimidazole (CID 116626288) is 1-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydrobenzimidazole.
What is the SMILES notation for 1-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydrobenzimidazole?
The canonical SMILES for 1-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydrobenzimidazole is FC(F)(F)CCCn1cnc2c1CCCC2.
What is the InChIKey of 1-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydrobenzimidazole?
The InChIKey is JJJALAUWXYTFPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3N2/c12-11(13,14)6-3-7-16-8-15-9-4-1-2-5-10(9)16/h8H,1-7H2.
What are the key properties of 1-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydrobenzimidazole?
1-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydrobenzimidazole has a molecular weight of 232.25 g/mol, XLogP of 3.10, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydrobenzimidazole is sourced from PubChem (CID 116626288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).