2,3,6-trimethyl-6-(trifluoromethyl)cyclohepta[d]imidazole

C12H13F3N2 — CID 162572220

IUPAC2,3,6-trimethyl-6-(trifluoromethyl)cyclohepta[d]imidazole
SMILESCc1nc2c(n1C)C=CC(C)(C(F)(F)F)C=C2
InChIInChI=1S/C12H13F3N2/c1-8-16-9-4-6-11(2,12(13,14)15)7-5-10(9)17(8)3/h4-7H,1-3H3
InChIKeyFKGMSZRBXLLXRC-UHFFFAOYSA-N
MW242.24 g/mol
LogP3.34
Rot. Bonds

About 2,3,6-trimethyl-6-(trifluoromethyl)cyclohepta[d]imidazole

2,3,6-trimethyl-6-(trifluoromethyl)cyclohepta[d]imidazole (PubChem CID 162572220) has the molecular formula C12H13F3N2 and a molecular weight of 242.24 g/mol. Its IUPAC name is 2,3,6-trimethyl-6-(trifluoromethyl)cyclohepta[d]imidazole.

Molecular Properties

Compound Name2,3,6-trimethyl-6-(trifluoromethyl)cyclohepta[d]imidazole
PubChem CID162572220
Molecular FormulaC12H13F3N2
Molecular Weight242.24 g/mol
Exact Mass242.10
IUPAC Name2,3,6-trimethyl-6-(trifluoromethyl)cyclohepta[d]imidazole
SMILESCc1nc2c(n1C)C=CC(C)(C(F)(F)F)C=C2
InChIInChI=1S/C12H13F3N2/c1-8-16-9-4-6-11(2,12(13,14)15)7-5-10(9)17(8)3/h4-7H,1-3H3
InChIKeyFKGMSZRBXLLXRC-UHFFFAOYSA-N
XLogP3.34
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.24
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,3,6-trimethyl-6-(trifluoromethyl)cyclohepta[d]imidazole?
The IUPAC name of 2,3,6-trimethyl-6-(trifluoromethyl)cyclohepta[d]imidazole (CID 162572220) is 2,3,6-trimethyl-6-(trifluoromethyl)cyclohepta[d]imidazole.
What is the SMILES notation for 2,3,6-trimethyl-6-(trifluoromethyl)cyclohepta[d]imidazole?
The canonical SMILES for 2,3,6-trimethyl-6-(trifluoromethyl)cyclohepta[d]imidazole is Cc1nc2c(n1C)C=CC(C)(C(F)(F)F)C=C2.
What is the InChIKey of 2,3,6-trimethyl-6-(trifluoromethyl)cyclohepta[d]imidazole?
The InChIKey is FKGMSZRBXLLXRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2/c1-8-16-9-4-6-11(2,12(13,14)15)7-5-10(9)17(8)3/h4-7H,1-3H3.
What are the key properties of 2,3,6-trimethyl-6-(trifluoromethyl)cyclohepta[d]imidazole?
2,3,6-trimethyl-6-(trifluoromethyl)cyclohepta[d]imidazole has a molecular weight of 242.24 g/mol, XLogP of 3.34, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,6-trimethyl-6-(trifluoromethyl)cyclohepta[d]imidazole is sourced from PubChem (CID 162572220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).