2-ethyl-5-(trifluoromethyl)-3,6-dihydrocyclohepta[d]imidazole

C11H11F3N2 — CID 123623836

IUPAC2-ethyl-5-(trifluoromethyl)-3,6-dihydrocyclohepta[d]imidazole
SMILESCCc1nc2c([nH]1)C=C(C(F)(F)F)CC=C2
InChIInChI=1S/C11H11F3N2/c1-2-10-15-8-5-3-4-7(11(12,13)14)6-9(8)16-10/h3,5-6H,2,4H2,1H3,(H,15,16)
InChIKeyXLQDLOYFCVZEQI-UHFFFAOYSA-N
MW228.22 g/mol
LogP3.33
Rot. Bonds1

About 2-ethyl-5-(trifluoromethyl)-3,6-dihydrocyclohepta[d]imidazole

2-ethyl-5-(trifluoromethyl)-3,6-dihydrocyclohepta[d]imidazole (PubChem CID 123623836) has the molecular formula C11H11F3N2 and a molecular weight of 228.22 g/mol. Its IUPAC name is 2-ethyl-5-(trifluoromethyl)-3,6-dihydrocyclohepta[d]imidazole.

Molecular Properties

Compound Name2-ethyl-5-(trifluoromethyl)-3,6-dihydrocyclohepta[d]imidazole
PubChem CID123623836
Molecular FormulaC11H11F3N2
Molecular Weight228.22 g/mol
Exact Mass228.09
IUPAC Name2-ethyl-5-(trifluoromethyl)-3,6-dihydrocyclohepta[d]imidazole
SMILESCCc1nc2c([nH]1)C=C(C(F)(F)F)CC=C2
InChIInChI=1S/C11H11F3N2/c1-2-10-15-8-5-3-4-7(11(12,13)14)6-9(8)16-10/h3,5-6H,2,4H2,1H3,(H,15,16)
InChIKeyXLQDLOYFCVZEQI-UHFFFAOYSA-N
XLogP3.33
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.22
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-5-(trifluoromethyl)-3,6-dihydrocyclohepta[d]imidazole?
The IUPAC name of 2-ethyl-5-(trifluoromethyl)-3,6-dihydrocyclohepta[d]imidazole (CID 123623836) is 2-ethyl-5-(trifluoromethyl)-3,6-dihydrocyclohepta[d]imidazole.
What is the SMILES notation for 2-ethyl-5-(trifluoromethyl)-3,6-dihydrocyclohepta[d]imidazole?
The canonical SMILES for 2-ethyl-5-(trifluoromethyl)-3,6-dihydrocyclohepta[d]imidazole is CCc1nc2c([nH]1)C=C(C(F)(F)F)CC=C2.
What is the InChIKey of 2-ethyl-5-(trifluoromethyl)-3,6-dihydrocyclohepta[d]imidazole?
The InChIKey is XLQDLOYFCVZEQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3N2/c1-2-10-15-8-5-3-4-7(11(12,13)14)6-9(8)16-10/h3,5-6H,2,4H2,1H3,(H,15,16).
What are the key properties of 2-ethyl-5-(trifluoromethyl)-3,6-dihydrocyclohepta[d]imidazole?
2-ethyl-5-(trifluoromethyl)-3,6-dihydrocyclohepta[d]imidazole has a molecular weight of 228.22 g/mol, XLogP of 3.33, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-5-(trifluoromethyl)-3,6-dihydrocyclohepta[d]imidazole is sourced from PubChem (CID 123623836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).