propan-2-yl 2-bromo-5-[4-bromo-5-(trifluoromethyl)-1H-imidazol-2-yl]-4-fluorobenzoate

C14H10Br2F4N2O2 — CID 20551908

IUPACpropan-2-yl 2-bromo-5-[4-bromo-5-(trifluoromethyl)-1H-imidazol-2-yl]-4-fluorobenzoate
SMILESCC(C)OC(=O)c1cc(-c2nc(Br)c(C(F)(F)F)[nH]2)c(F)cc1Br
InChIInChI=1S/C14H10Br2F4N2O2/c1-5(2)24-13(23)6-3-7(9(17)4-8(6)15)12-21-10(11(16)22-12)14(18,19)20/h3-5H,1-2H3,(H,21,22)
InChIKeyMHPZMAIYNSQKCF-UHFFFAOYSA-N
MW474.05 g/mol
LogP5.32
Rot. Bonds3

About propan-2-yl 2-bromo-5-[4-bromo-5-(trifluoromethyl)-1H-imidazol-2-yl]-4-fluorobenzoate

propan-2-yl 2-bromo-5-[4-bromo-5-(trifluoromethyl)-1H-imidazol-2-yl]-4-fluorobenzoate (PubChem CID 20551908) has the molecular formula C14H10Br2F4N2O2 and a molecular weight of 474.05 g/mol. Its IUPAC name is propan-2-yl 2-bromo-5-[4-bromo-5-(trifluoromethyl)-1H-imidazol-2-yl]-4-fluorobenzoate.

Molecular Properties

Compound Namepropan-2-yl 2-bromo-5-[4-bromo-5-(trifluoromethyl)-1H-imidazol-2-yl]-4-fluorobenzoate
PubChem CID20551908
Molecular FormulaC14H10Br2F4N2O2
Molecular Weight474.05 g/mol
Exact Mass471.90
IUPAC Namepropan-2-yl 2-bromo-5-[4-bromo-5-(trifluoromethyl)-1H-imidazol-2-yl]-4-fluorobenzoate
SMILESCC(C)OC(=O)c1cc(-c2nc(Br)c(C(F)(F)F)[nH]2)c(F)cc1Br
InChIInChI=1S/C14H10Br2F4N2O2/c1-5(2)24-13(23)6-3-7(9(17)4-8(6)15)12-21-10(11(16)22-12)14(18,19)20/h3-5H,1-2H3,(H,21,22)
InChIKeyMHPZMAIYNSQKCF-UHFFFAOYSA-N
XLogP5.32
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.05
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-bromo-5-[4-bromo-5-(trifluoromethyl)-1H-imidazol-2-yl]-4-fluorobenzoate?
The IUPAC name of propan-2-yl 2-bromo-5-[4-bromo-5-(trifluoromethyl)-1H-imidazol-2-yl]-4-fluorobenzoate (CID 20551908) is propan-2-yl 2-bromo-5-[4-bromo-5-(trifluoromethyl)-1H-imidazol-2-yl]-4-fluorobenzoate.
What is the SMILES notation for propan-2-yl 2-bromo-5-[4-bromo-5-(trifluoromethyl)-1H-imidazol-2-yl]-4-fluorobenzoate?
The canonical SMILES for propan-2-yl 2-bromo-5-[4-bromo-5-(trifluoromethyl)-1H-imidazol-2-yl]-4-fluorobenzoate is CC(C)OC(=O)c1cc(-c2nc(Br)c(C(F)(F)F)[nH]2)c(F)cc1Br.
What is the InChIKey of propan-2-yl 2-bromo-5-[4-bromo-5-(trifluoromethyl)-1H-imidazol-2-yl]-4-fluorobenzoate?
The InChIKey is MHPZMAIYNSQKCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Br2F4N2O2/c1-5(2)24-13(23)6-3-7(9(17)4-8(6)15)12-21-10(11(16)22-12)14(18,19)20/h3-5H,1-2H3,(H,21,22).
What are the key properties of propan-2-yl 2-bromo-5-[4-bromo-5-(trifluoromethyl)-1H-imidazol-2-yl]-4-fluorobenzoate?
propan-2-yl 2-bromo-5-[4-bromo-5-(trifluoromethyl)-1H-imidazol-2-yl]-4-fluorobenzoate has a molecular weight of 474.05 g/mol, XLogP of 5.32, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-bromo-5-[4-bromo-5-(trifluoromethyl)-1H-imidazol-2-yl]-4-fluorobenzoate is sourced from PubChem (CID 20551908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).