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

C23H24F4N2O3 — CID 53300711

IUPAC4-(3-fluorophenyl)-1-[2-(2-methoxyphenyl)ethyl]-5-propylimidazole;2,2,2-trifluoroacetic acid
SMILESCCCc1c(-c2cccc(F)c2)ncn1CCc1ccccc1OC.O=C(O)C(F)(F)F
InChIInChI=1S/C21H23FN2O.C2HF3O2/c1-3-7-19-21(17-9-6-10-18(22)14-17)23-15-24(19)13-12-16-8-4-5-11-20(16)25-2;3-2(4,5)1(6)7/h4-6,8-11,14-15H,3,7,12-13H2,1-2H3;(H,6,7)
InChIKeyJAQQMKVKYJHMEB-UHFFFAOYSA-N
MW452.45 g/mol
LogP5.53
Rot. Bonds7

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

4-(3-fluorophenyl)-1-[2-(2-methoxyphenyl)ethyl]-5-propylimidazole;2,2,2-trifluoroacetic acid (PubChem CID 53300711) has the molecular formula C23H24F4N2O3 and a molecular weight of 452.45 g/mol. Its IUPAC name is 4-(3-fluorophenyl)-1-[2-(2-methoxyphenyl)ethyl]-5-propylimidazole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-(3-fluorophenyl)-1-[2-(2-methoxyphenyl)ethyl]-5-propylimidazole;2,2,2-trifluoroacetic acid
PubChem CID53300711
Molecular FormulaC23H24F4N2O3
Molecular Weight452.45 g/mol
Exact Mass452.17
IUPAC Name4-(3-fluorophenyl)-1-[2-(2-methoxyphenyl)ethyl]-5-propylimidazole;2,2,2-trifluoroacetic acid
SMILESCCCc1c(-c2cccc(F)c2)ncn1CCc1ccccc1OC.O=C(O)C(F)(F)F
InChIInChI=1S/C21H23FN2O.C2HF3O2/c1-3-7-19-21(17-9-6-10-18(22)14-17)23-15-24(19)13-12-16-8-4-5-11-20(16)25-2;3-2(4,5)1(6)7/h4-6,8-11,14-15H,3,7,12-13H2,1-2H3;(H,6,7)
InChIKeyJAQQMKVKYJHMEB-UHFFFAOYSA-N
XLogP5.53
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.45
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(3-fluorophenyl)-1-[2-(2-methoxyphenyl)ethyl]-5-propylimidazole;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-(3-fluorophenyl)-1-[2-(2-methoxyphenyl)ethyl]-5-propylimidazole;2,2,2-trifluoroacetic acid (CID 53300711) is 4-(3-fluorophenyl)-1-[2-(2-methoxyphenyl)ethyl]-5-propylimidazole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-(3-fluorophenyl)-1-[2-(2-methoxyphenyl)ethyl]-5-propylimidazole;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-(3-fluorophenyl)-1-[2-(2-methoxyphenyl)ethyl]-5-propylimidazole;2,2,2-trifluoroacetic acid is CCCc1c(-c2cccc(F)c2)ncn1CCc1ccccc1OC.O=C(O)C(F)(F)F.
What is the InChIKey of 4-(3-fluorophenyl)-1-[2-(2-methoxyphenyl)ethyl]-5-propylimidazole;2,2,2-trifluoroacetic acid?
The InChIKey is JAQQMKVKYJHMEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN2O.C2HF3O2/c1-3-7-19-21(17-9-6-10-18(22)14-17)23-15-24(19)13-12-16-8-4-5-11-20(16)25-2;3-2(4,5)1(6)7/h4-6,8-11,14-15H,3,7,12-13H2,1-2H3;(H,6,7).
What are the key properties of 4-(3-fluorophenyl)-1-[2-(2-methoxyphenyl)ethyl]-5-propylimidazole;2,2,2-trifluoroacetic acid?
4-(3-fluorophenyl)-1-[2-(2-methoxyphenyl)ethyl]-5-propylimidazole;2,2,2-trifluoroacetic acid has a molecular weight of 452.45 g/mol, XLogP of 5.53, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-fluorophenyl)-1-[2-(2-methoxyphenyl)ethyl]-5-propylimidazole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 53300711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).