2-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1H-imidazole;2-[(2,6-diethylphenyl)methyl]-1H-imidazole

C25H28ClF3N4 — CID 69120162

IUPAC2-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1H-imidazole;2-[(2,6-diethylphenyl)methyl]-1H-imidazole
SMILESCCc1cccc(CC)c1Cc1ncc[nH]1.FC(F)(F)c1cccc(CC2=NCCN2)c1Cl
InChIInChI=1S/C14H18N2.C11H10ClF3N2/c1-3-11-6-5-7-12(4-2)13(11)10-14-15-8-9-16-14;12-10-7(6-9-16-4-5-17-9)2-1-3-8(10)11(13,14)15/h5-9H,3-4,10H2,1-2H3,(H,15,16);1-3H,4-6H2,(H,16,17)
InChIKeyXEZOKUNQFUQSJW-UHFFFAOYSA-N
MW476.97 g/mol
LogP6.03
Rot. Bonds6

About 2-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1H-imidazole;2-[(2,6-diethylphenyl)methyl]-1H-imidazole

2-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1H-imidazole;2-[(2,6-diethylphenyl)methyl]-1H-imidazole (PubChem CID 69120162) has the molecular formula C25H28ClF3N4 and a molecular weight of 476.97 g/mol. Its IUPAC name is 2-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1H-imidazole;2-[(2,6-diethylphenyl)methyl]-1H-imidazole.

Molecular Properties

Compound Name2-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1H-imidazole;2-[(2,6-diethylphenyl)methyl]-1H-imidazole
PubChem CID69120162
Molecular FormulaC25H28ClF3N4
Molecular Weight476.97 g/mol
Exact Mass476.20
IUPAC Name2-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1H-imidazole;2-[(2,6-diethylphenyl)methyl]-1H-imidazole
SMILESCCc1cccc(CC)c1Cc1ncc[nH]1.FC(F)(F)c1cccc(CC2=NCCN2)c1Cl
InChIInChI=1S/C14H18N2.C11H10ClF3N2/c1-3-11-6-5-7-12(4-2)13(11)10-14-15-8-9-16-14;12-10-7(6-9-16-4-5-17-9)2-1-3-8(10)11(13,14)15/h5-9H,3-4,10H2,1-2H3,(H,15,16);1-3H,4-6H2,(H,16,17)
InChIKeyXEZOKUNQFUQSJW-UHFFFAOYSA-N
XLogP6.03
TPSA53.07 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.97
LogP ≤ 56.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1H-imidazole;2-[(2,6-diethylphenyl)methyl]-1H-imidazole?
The IUPAC name of 2-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1H-imidazole;2-[(2,6-diethylphenyl)methyl]-1H-imidazole (CID 69120162) is 2-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1H-imidazole;2-[(2,6-diethylphenyl)methyl]-1H-imidazole.
What is the SMILES notation for 2-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1H-imidazole;2-[(2,6-diethylphenyl)methyl]-1H-imidazole?
The canonical SMILES for 2-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1H-imidazole;2-[(2,6-diethylphenyl)methyl]-1H-imidazole is CCc1cccc(CC)c1Cc1ncc[nH]1.FC(F)(F)c1cccc(CC2=NCCN2)c1Cl.
What is the InChIKey of 2-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1H-imidazole;2-[(2,6-diethylphenyl)methyl]-1H-imidazole?
The InChIKey is XEZOKUNQFUQSJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2.C11H10ClF3N2/c1-3-11-6-5-7-12(4-2)13(11)10-14-15-8-9-16-14;12-10-7(6-9-16-4-5-17-9)2-1-3-8(10)11(13,14)15/h5-9H,3-4,10H2,1-2H3,(H,15,16);1-3H,4-6H2,(H,16,17).
What are the key properties of 2-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1H-imidazole;2-[(2,6-diethylphenyl)methyl]-1H-imidazole?
2-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1H-imidazole;2-[(2,6-diethylphenyl)methyl]-1H-imidazole has a molecular weight of 476.97 g/mol, XLogP of 6.03, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1H-imidazole;2-[(2,6-diethylphenyl)methyl]-1H-imidazole is sourced from PubChem (CID 69120162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).