4-[(2E)-4-bromo-1,1,1-trifluoropenta-2,4-dien-2-yl]-5-ethyl-2-methyl-1H-imidazole

C11H12BrF3N2 — CID 142985997

IUPAC4-[(2E)-4-bromo-1,1,1-trifluoropenta-2,4-dien-2-yl]-5-ethyl-2-methyl-1H-imidazole
SMILESC=C(Br)/C=C(\c1nc(C)[nH]c1CC)C(F)(F)F
InChIInChI=1S/C11H12BrF3N2/c1-4-9-10(17-7(3)16-9)8(5-6(2)12)11(13,14)15/h5H,2,4H2,1,3H3,(H,16,17)/b8-5+
InChIKeyCHDUOLKNUWKGIC-VMPITWQZSA-N
MW309.13 g/mol
LogP4.13
Rot. Bonds3

About 4-[(2E)-4-bromo-1,1,1-trifluoropenta-2,4-dien-2-yl]-5-ethyl-2-methyl-1H-imidazole

4-[(2E)-4-bromo-1,1,1-trifluoropenta-2,4-dien-2-yl]-5-ethyl-2-methyl-1H-imidazole (PubChem CID 142985997) has the molecular formula C11H12BrF3N2 and a molecular weight of 309.13 g/mol. Its IUPAC name is 4-[(2E)-4-bromo-1,1,1-trifluoropenta-2,4-dien-2-yl]-5-ethyl-2-methyl-1H-imidazole.

Molecular Properties

Compound Name4-[(2E)-4-bromo-1,1,1-trifluoropenta-2,4-dien-2-yl]-5-ethyl-2-methyl-1H-imidazole
PubChem CID142985997
Molecular FormulaC11H12BrF3N2
Molecular Weight309.13 g/mol
Exact Mass308.01
IUPAC Name4-[(2E)-4-bromo-1,1,1-trifluoropenta-2,4-dien-2-yl]-5-ethyl-2-methyl-1H-imidazole
SMILESC=C(Br)/C=C(\c1nc(C)[nH]c1CC)C(F)(F)F
InChIInChI=1S/C11H12BrF3N2/c1-4-9-10(17-7(3)16-9)8(5-6(2)12)11(13,14)15/h5H,2,4H2,1,3H3,(H,16,17)/b8-5+
InChIKeyCHDUOLKNUWKGIC-VMPITWQZSA-N
XLogP4.13
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.13
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(2E)-4-bromo-1,1,1-trifluoropenta-2,4-dien-2-yl]-5-ethyl-2-methyl-1H-imidazole?
The IUPAC name of 4-[(2E)-4-bromo-1,1,1-trifluoropenta-2,4-dien-2-yl]-5-ethyl-2-methyl-1H-imidazole (CID 142985997) is 4-[(2E)-4-bromo-1,1,1-trifluoropenta-2,4-dien-2-yl]-5-ethyl-2-methyl-1H-imidazole.
What is the SMILES notation for 4-[(2E)-4-bromo-1,1,1-trifluoropenta-2,4-dien-2-yl]-5-ethyl-2-methyl-1H-imidazole?
The canonical SMILES for 4-[(2E)-4-bromo-1,1,1-trifluoropenta-2,4-dien-2-yl]-5-ethyl-2-methyl-1H-imidazole is C=C(Br)/C=C(\c1nc(C)[nH]c1CC)C(F)(F)F.
What is the InChIKey of 4-[(2E)-4-bromo-1,1,1-trifluoropenta-2,4-dien-2-yl]-5-ethyl-2-methyl-1H-imidazole?
The InChIKey is CHDUOLKNUWKGIC-VMPITWQZSA-N. The full InChI is InChI=1S/C11H12BrF3N2/c1-4-9-10(17-7(3)16-9)8(5-6(2)12)11(13,14)15/h5H,2,4H2,1,3H3,(H,16,17)/b8-5+.
What are the key properties of 4-[(2E)-4-bromo-1,1,1-trifluoropenta-2,4-dien-2-yl]-5-ethyl-2-methyl-1H-imidazole?
4-[(2E)-4-bromo-1,1,1-trifluoropenta-2,4-dien-2-yl]-5-ethyl-2-methyl-1H-imidazole has a molecular weight of 309.13 g/mol, XLogP of 4.13, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2E)-4-bromo-1,1,1-trifluoropenta-2,4-dien-2-yl]-5-ethyl-2-methyl-1H-imidazole is sourced from PubChem (CID 142985997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).