2-methyl-5-(trifluoromethyl)-3,7,8,8a-tetrahydrocyclohepta[d]imidazole

C10H11F3N2 — CID 163538577

IUPAC2-methyl-5-(trifluoromethyl)-3,7,8,8a-tetrahydrocyclohepta[d]imidazole
SMILESCC1=NC2CCC=C(C(F)(F)F)C=C2N1
InChIInChI=1S/C10H11F3N2/c1-6-14-8-4-2-3-7(10(11,12)13)5-9(8)15-6/h3,5,8H,2,4H2,1H3,(H,14,15)
InChIKeyDZCQNMLKNBDFKY-UHFFFAOYSA-N
MW216.21 g/mol
LogP2.54
Rot. Bonds

About 2-methyl-5-(trifluoromethyl)-3,7,8,8a-tetrahydrocyclohepta[d]imidazole

2-methyl-5-(trifluoromethyl)-3,7,8,8a-tetrahydrocyclohepta[d]imidazole (PubChem CID 163538577) has the molecular formula C10H11F3N2 and a molecular weight of 216.21 g/mol. Its IUPAC name is 2-methyl-5-(trifluoromethyl)-3,7,8,8a-tetrahydrocyclohepta[d]imidazole.

Molecular Properties

Compound Name2-methyl-5-(trifluoromethyl)-3,7,8,8a-tetrahydrocyclohepta[d]imidazole
PubChem CID163538577
Molecular FormulaC10H11F3N2
Molecular Weight216.21 g/mol
Exact Mass216.09
IUPAC Name2-methyl-5-(trifluoromethyl)-3,7,8,8a-tetrahydrocyclohepta[d]imidazole
SMILESCC1=NC2CCC=C(C(F)(F)F)C=C2N1
InChIInChI=1S/C10H11F3N2/c1-6-14-8-4-2-3-7(10(11,12)13)5-9(8)15-6/h3,5,8H,2,4H2,1H3,(H,14,15)
InChIKeyDZCQNMLKNBDFKY-UHFFFAOYSA-N
XLogP2.54
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.21
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-(trifluoromethyl)-3,7,8,8a-tetrahydrocyclohepta[d]imidazole?
The IUPAC name of 2-methyl-5-(trifluoromethyl)-3,7,8,8a-tetrahydrocyclohepta[d]imidazole (CID 163538577) is 2-methyl-5-(trifluoromethyl)-3,7,8,8a-tetrahydrocyclohepta[d]imidazole.
What is the SMILES notation for 2-methyl-5-(trifluoromethyl)-3,7,8,8a-tetrahydrocyclohepta[d]imidazole?
The canonical SMILES for 2-methyl-5-(trifluoromethyl)-3,7,8,8a-tetrahydrocyclohepta[d]imidazole is CC1=NC2CCC=C(C(F)(F)F)C=C2N1.
What is the InChIKey of 2-methyl-5-(trifluoromethyl)-3,7,8,8a-tetrahydrocyclohepta[d]imidazole?
The InChIKey is DZCQNMLKNBDFKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3N2/c1-6-14-8-4-2-3-7(10(11,12)13)5-9(8)15-6/h3,5,8H,2,4H2,1H3,(H,14,15).
What are the key properties of 2-methyl-5-(trifluoromethyl)-3,7,8,8a-tetrahydrocyclohepta[d]imidazole?
2-methyl-5-(trifluoromethyl)-3,7,8,8a-tetrahydrocyclohepta[d]imidazole has a molecular weight of 216.21 g/mol, XLogP of 2.54, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-(trifluoromethyl)-3,7,8,8a-tetrahydrocyclohepta[d]imidazole is sourced from PubChem (CID 163538577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).