5,5,6-triethyl-7-[2-(trifluoromethyl)phenyl]-6,6a-dihydrobenzimidazolo[1,2-a]quinoline

C28H29F3N2 — CID 123860157

IUPAC5,5,6-triethyl-7-[2-(trifluoromethyl)phenyl]-6,6a-dihydrobenzimidazolo[1,2-a]quinoline
SMILESCCC1C2N(c3ccccc3C(F)(F)F)c3ccccc3N2c2ccccc2C1(CC)CC
InChIInChI=1S/C28H29F3N2/c1-4-19-26-32(22-15-9-7-13-20(22)27(19,5-2)6-3)24-17-11-12-18-25(24)33(26)23-16-10-8-14-21(23)28(29,30)31/h7-19,26H,4-6H2,1-3H3
InChIKeyUATHCWMMFUMGKF-UHFFFAOYSA-N
MW450.55 g/mol
LogP8.42
Rot. Bonds4

About 5,5,6-triethyl-7-[2-(trifluoromethyl)phenyl]-6,6a-dihydrobenzimidazolo[1,2-a]quinoline

5,5,6-triethyl-7-[2-(trifluoromethyl)phenyl]-6,6a-dihydrobenzimidazolo[1,2-a]quinoline (PubChem CID 123860157) has the molecular formula C28H29F3N2 and a molecular weight of 450.55 g/mol. Its IUPAC name is 5,5,6-triethyl-7-[2-(trifluoromethyl)phenyl]-6,6a-dihydrobenzimidazolo[1,2-a]quinoline.

Molecular Properties

Compound Name5,5,6-triethyl-7-[2-(trifluoromethyl)phenyl]-6,6a-dihydrobenzimidazolo[1,2-a]quinoline
PubChem CID123860157
Molecular FormulaC28H29F3N2
Molecular Weight450.55 g/mol
Exact Mass450.23
IUPAC Name5,5,6-triethyl-7-[2-(trifluoromethyl)phenyl]-6,6a-dihydrobenzimidazolo[1,2-a]quinoline
SMILESCCC1C2N(c3ccccc3C(F)(F)F)c3ccccc3N2c2ccccc2C1(CC)CC
InChIInChI=1S/C28H29F3N2/c1-4-19-26-32(22-15-9-7-13-20(22)27(19,5-2)6-3)24-17-11-12-18-25(24)33(26)23-16-10-8-14-21(23)28(29,30)31/h7-19,26H,4-6H2,1-3H3
InChIKeyUATHCWMMFUMGKF-UHFFFAOYSA-N
XLogP8.42
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.55
LogP ≤ 58.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5,5,6-triethyl-7-[2-(trifluoromethyl)phenyl]-6,6a-dihydrobenzimidazolo[1,2-a]quinoline?
The IUPAC name of 5,5,6-triethyl-7-[2-(trifluoromethyl)phenyl]-6,6a-dihydrobenzimidazolo[1,2-a]quinoline (CID 123860157) is 5,5,6-triethyl-7-[2-(trifluoromethyl)phenyl]-6,6a-dihydrobenzimidazolo[1,2-a]quinoline.
What is the SMILES notation for 5,5,6-triethyl-7-[2-(trifluoromethyl)phenyl]-6,6a-dihydrobenzimidazolo[1,2-a]quinoline?
The canonical SMILES for 5,5,6-triethyl-7-[2-(trifluoromethyl)phenyl]-6,6a-dihydrobenzimidazolo[1,2-a]quinoline is CCC1C2N(c3ccccc3C(F)(F)F)c3ccccc3N2c2ccccc2C1(CC)CC.
What is the InChIKey of 5,5,6-triethyl-7-[2-(trifluoromethyl)phenyl]-6,6a-dihydrobenzimidazolo[1,2-a]quinoline?
The InChIKey is UATHCWMMFUMGKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F3N2/c1-4-19-26-32(22-15-9-7-13-20(22)27(19,5-2)6-3)24-17-11-12-18-25(24)33(26)23-16-10-8-14-21(23)28(29,30)31/h7-19,26H,4-6H2,1-3H3.
What are the key properties of 5,5,6-triethyl-7-[2-(trifluoromethyl)phenyl]-6,6a-dihydrobenzimidazolo[1,2-a]quinoline?
5,5,6-triethyl-7-[2-(trifluoromethyl)phenyl]-6,6a-dihydrobenzimidazolo[1,2-a]quinoline has a molecular weight of 450.55 g/mol, XLogP of 8.42, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5,6-triethyl-7-[2-(trifluoromethyl)phenyl]-6,6a-dihydrobenzimidazolo[1,2-a]quinoline is sourced from PubChem (CID 123860157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).