4-(3-bromophenyl)-1-[(2-methoxyphenyl)methyl]-5-propylimidazole;2,2,2-trifluoroacetic acid

C22H22BrF3N2O3 — CID 53300827

IUPAC4-(3-bromophenyl)-1-[(2-methoxyphenyl)methyl]-5-propylimidazole;2,2,2-trifluoroacetic acid
SMILESCCCc1c(-c2cccc(Br)c2)ncn1Cc1ccccc1OC.O=C(O)C(F)(F)F
InChIInChI=1S/C20H21BrN2O.C2HF3O2/c1-3-7-18-20(15-9-6-10-17(21)12-15)22-14-23(18)13-16-8-4-5-11-19(16)24-2;3-2(4,5)1(6)7/h4-6,8-12,14H,3,7,13H2,1-2H3;(H,6,7)
InChIKeyQFOJIBDPHZGVMM-UHFFFAOYSA-N
MW499.33 g/mol
LogP5.96
Rot. Bonds6

About 4-(3-bromophenyl)-1-[(2-methoxyphenyl)methyl]-5-propylimidazole;2,2,2-trifluoroacetic acid

4-(3-bromophenyl)-1-[(2-methoxyphenyl)methyl]-5-propylimidazole;2,2,2-trifluoroacetic acid (PubChem CID 53300827) has the molecular formula C22H22BrF3N2O3 and a molecular weight of 499.33 g/mol. Its IUPAC name is 4-(3-bromophenyl)-1-[(2-methoxyphenyl)methyl]-5-propylimidazole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-(3-bromophenyl)-1-[(2-methoxyphenyl)methyl]-5-propylimidazole;2,2,2-trifluoroacetic acid
PubChem CID53300827
Molecular FormulaC22H22BrF3N2O3
Molecular Weight499.33 g/mol
Exact Mass498.08
IUPAC Name4-(3-bromophenyl)-1-[(2-methoxyphenyl)methyl]-5-propylimidazole;2,2,2-trifluoroacetic acid
SMILESCCCc1c(-c2cccc(Br)c2)ncn1Cc1ccccc1OC.O=C(O)C(F)(F)F
InChIInChI=1S/C20H21BrN2O.C2HF3O2/c1-3-7-18-20(15-9-6-10-17(21)12-15)22-14-23(18)13-16-8-4-5-11-19(16)24-2;3-2(4,5)1(6)7/h4-6,8-12,14H,3,7,13H2,1-2H3;(H,6,7)
InChIKeyQFOJIBDPHZGVMM-UHFFFAOYSA-N
XLogP5.96
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.33
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(3-bromophenyl)-1-[(2-methoxyphenyl)methyl]-5-propylimidazole;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-(3-bromophenyl)-1-[(2-methoxyphenyl)methyl]-5-propylimidazole;2,2,2-trifluoroacetic acid (CID 53300827) is 4-(3-bromophenyl)-1-[(2-methoxyphenyl)methyl]-5-propylimidazole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-(3-bromophenyl)-1-[(2-methoxyphenyl)methyl]-5-propylimidazole;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-(3-bromophenyl)-1-[(2-methoxyphenyl)methyl]-5-propylimidazole;2,2,2-trifluoroacetic acid is CCCc1c(-c2cccc(Br)c2)ncn1Cc1ccccc1OC.O=C(O)C(F)(F)F.
What is the InChIKey of 4-(3-bromophenyl)-1-[(2-methoxyphenyl)methyl]-5-propylimidazole;2,2,2-trifluoroacetic acid?
The InChIKey is QFOJIBDPHZGVMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN2O.C2HF3O2/c1-3-7-18-20(15-9-6-10-17(21)12-15)22-14-23(18)13-16-8-4-5-11-19(16)24-2;3-2(4,5)1(6)7/h4-6,8-12,14H,3,7,13H2,1-2H3;(H,6,7).
What are the key properties of 4-(3-bromophenyl)-1-[(2-methoxyphenyl)methyl]-5-propylimidazole;2,2,2-trifluoroacetic acid?
4-(3-bromophenyl)-1-[(2-methoxyphenyl)methyl]-5-propylimidazole;2,2,2-trifluoroacetic acid has a molecular weight of 499.33 g/mol, XLogP of 5.96, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromophenyl)-1-[(2-methoxyphenyl)methyl]-5-propylimidazole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 53300827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).