2-[(E)-2-(4-bromophenyl)ethenyl]-1-ethyl-4-[3-(trifluoromethyl)phenyl]imidazole

C40H32Br2F6N4 — CID 159067796

IUPAC2-[(E)-2-(4-bromophenyl)ethenyl]-1-ethyl-4-[3-(trifluoromethyl)phenyl]imidazole
SMILESCCn1cc(-c2cccc(C(F)(F)F)c2)nc1/C=C/c1ccc(Br)cc1.CCn1cc(-c2cccc(C(F)(F)F)c2)nc1/C=C/c1ccc(Br)cc1
InChIInChI=1S/2C20H16BrF3N2/c2*1-2-26-13-18(15-4-3-5-16(12-15)20(22,23)24)25-19(26)11-8-14-6-9-17(21)10-7-14/h2*3-13H,2H2,1H3/b2*11-8+
InChIKeyJZGYPAMQQFHNQN-HWKWQWKKSA-N
MW842.52 g/mol
LogP13.04
Rot. Bonds8

About 2-[(E)-2-(4-bromophenyl)ethenyl]-1-ethyl-4-[3-(trifluoromethyl)phenyl]imidazole

2-[(E)-2-(4-bromophenyl)ethenyl]-1-ethyl-4-[3-(trifluoromethyl)phenyl]imidazole (PubChem CID 159067796) has the molecular formula C40H32Br2F6N4 and a molecular weight of 842.52 g/mol. Its IUPAC name is 2-[(E)-2-(4-bromophenyl)ethenyl]-1-ethyl-4-[3-(trifluoromethyl)phenyl]imidazole.

Molecular Properties

Compound Name2-[(E)-2-(4-bromophenyl)ethenyl]-1-ethyl-4-[3-(trifluoromethyl)phenyl]imidazole
PubChem CID159067796
Molecular FormulaC40H32Br2F6N4
Molecular Weight842.52 g/mol
Exact Mass840.09
IUPAC Name2-[(E)-2-(4-bromophenyl)ethenyl]-1-ethyl-4-[3-(trifluoromethyl)phenyl]imidazole
SMILESCCn1cc(-c2cccc(C(F)(F)F)c2)nc1/C=C/c1ccc(Br)cc1.CCn1cc(-c2cccc(C(F)(F)F)c2)nc1/C=C/c1ccc(Br)cc1
InChIInChI=1S/2C20H16BrF3N2/c2*1-2-26-13-18(15-4-3-5-16(12-15)20(22,23)24)25-19(26)11-8-14-6-9-17(21)10-7-14/h2*3-13H,2H2,1H3/b2*11-8+
InChIKeyJZGYPAMQQFHNQN-HWKWQWKKSA-N
XLogP13.04
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500842.52
LogP ≤ 513.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(4-bromophenyl)ethenyl]-1-ethyl-4-[3-(trifluoromethyl)phenyl]imidazole?
The IUPAC name of 2-[(E)-2-(4-bromophenyl)ethenyl]-1-ethyl-4-[3-(trifluoromethyl)phenyl]imidazole (CID 159067796) is 2-[(E)-2-(4-bromophenyl)ethenyl]-1-ethyl-4-[3-(trifluoromethyl)phenyl]imidazole.
What is the SMILES notation for 2-[(E)-2-(4-bromophenyl)ethenyl]-1-ethyl-4-[3-(trifluoromethyl)phenyl]imidazole?
The canonical SMILES for 2-[(E)-2-(4-bromophenyl)ethenyl]-1-ethyl-4-[3-(trifluoromethyl)phenyl]imidazole is CCn1cc(-c2cccc(C(F)(F)F)c2)nc1/C=C/c1ccc(Br)cc1.CCn1cc(-c2cccc(C(F)(F)F)c2)nc1/C=C/c1ccc(Br)cc1.
What is the InChIKey of 2-[(E)-2-(4-bromophenyl)ethenyl]-1-ethyl-4-[3-(trifluoromethyl)phenyl]imidazole?
The InChIKey is JZGYPAMQQFHNQN-HWKWQWKKSA-N. The full InChI is InChI=1S/2C20H16BrF3N2/c2*1-2-26-13-18(15-4-3-5-16(12-15)20(22,23)24)25-19(26)11-8-14-6-9-17(21)10-7-14/h2*3-13H,2H2,1H3/b2*11-8+.
What are the key properties of 2-[(E)-2-(4-bromophenyl)ethenyl]-1-ethyl-4-[3-(trifluoromethyl)phenyl]imidazole?
2-[(E)-2-(4-bromophenyl)ethenyl]-1-ethyl-4-[3-(trifluoromethyl)phenyl]imidazole has a molecular weight of 842.52 g/mol, XLogP of 13.04, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(4-bromophenyl)ethenyl]-1-ethyl-4-[3-(trifluoromethyl)phenyl]imidazole is sourced from PubChem (CID 159067796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).