1-[[(2R,3S)-3-(2,6-difluorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]imidazole

C18H13F3N2O — CID 88507577

IUPAC1-[[(2R,3S)-3-(2,6-difluorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]imidazole
SMILESFc1ccc([C@]2(Cn3ccnc3)O[C@H]2c2c(F)cccc2F)cc1
InChIInChI=1S/C18H13F3N2O/c19-13-6-4-12(5-7-13)18(10-23-9-8-22-11-23)17(24-18)16-14(20)2-1-3-15(16)21/h1-9,11,17H,10H2/t17-,18-/m0/s1
InChIKeyOFRVGRPXZGMGNU-ROUUACIJSA-N
MW330.31 g/mol
LogP3.97
Rot. Bonds4

About 1-[[(2R,3S)-3-(2,6-difluorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]imidazole

1-[[(2R,3S)-3-(2,6-difluorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]imidazole (PubChem CID 88507577) has the molecular formula C18H13F3N2O and a molecular weight of 330.31 g/mol. Its IUPAC name is 1-[[(2R,3S)-3-(2,6-difluorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]imidazole.

Molecular Properties

Compound Name1-[[(2R,3S)-3-(2,6-difluorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]imidazole
PubChem CID88507577
Molecular FormulaC18H13F3N2O
Molecular Weight330.31 g/mol
Exact Mass330.10
IUPAC Name1-[[(2R,3S)-3-(2,6-difluorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]imidazole
SMILESFc1ccc([C@]2(Cn3ccnc3)O[C@H]2c2c(F)cccc2F)cc1
InChIInChI=1S/C18H13F3N2O/c19-13-6-4-12(5-7-13)18(10-23-9-8-22-11-23)17(24-18)16-14(20)2-1-3-15(16)21/h1-9,11,17H,10H2/t17-,18-/m0/s1
InChIKeyOFRVGRPXZGMGNU-ROUUACIJSA-N
XLogP3.97
TPSA30.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.31
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

1-[[2-(2,4-difluorophenyl)oxiran-2-yl]methyl]imidazole
CID 22285361
5-(cyclopentylmethyl)-3-(4-fluorophenyl)-3-(imidazol-1-ylmethyl)-2-methyl-1,2-oxazolidine
CID 14426214
1-[[(2R,4S)-2-(2,4-difluorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl]imidazole
CID 10641295
5-[(4-fluorophenyl)methylidene]-1-(imidazol-1-ylmethyl)-2,2-dimethylcyclopent-3-en-1-ol
CID 67715872
[(2R,4S)-2-(2,4-difluorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methanol
CID 10827753
[(1S)-1-(4-fluorophenyl)-2,2-dimethylcyclopropyl]-[4-hydroxy-4-(imidazol-1-ylmethyl)piperidin-1-yl]methanone
CID 97127472
1-[2-(4-fluorophenyl)-2-phenylethyl]imidazole
CID 14211259
1-[[3-(3-fluorophenyl)-2-(4-fluorophenyl)phenyl]methyl]imidazole
CID 67914401
2-(bromomethyl)-3-(2-chloro-6-fluorophenyl)-2-phenyloxirane
CID 87531205
1-[4-(4-fluorophenoxy)butyl]imidazole
CID 31196577
5-fluoro-2-(imidazol-1-ylmethyl)pyridine
CID 126784137
1-[[1-(4-chlorophenyl)-2-(4-phenylphenyl)cyclopropyl]methyl]imidazole
CID 13326948

Frequently Asked Questions

What is the IUPAC name of 1-[[(2R,3S)-3-(2,6-difluorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]imidazole?
The IUPAC name of 1-[[(2R,3S)-3-(2,6-difluorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]imidazole (CID 88507577) is 1-[[(2R,3S)-3-(2,6-difluorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]imidazole.
What is the SMILES notation for 1-[[(2R,3S)-3-(2,6-difluorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]imidazole?
The canonical SMILES for 1-[[(2R,3S)-3-(2,6-difluorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]imidazole is Fc1ccc([C@]2(Cn3ccnc3)O[C@H]2c2c(F)cccc2F)cc1.
What is the InChIKey of 1-[[(2R,3S)-3-(2,6-difluorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]imidazole?
The InChIKey is OFRVGRPXZGMGNU-ROUUACIJSA-N. The full InChI is InChI=1S/C18H13F3N2O/c19-13-6-4-12(5-7-13)18(10-23-9-8-22-11-23)17(24-18)16-14(20)2-1-3-15(16)21/h1-9,11,17H,10H2/t17-,18-/m0/s1.
What are the key properties of 1-[[(2R,3S)-3-(2,6-difluorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]imidazole?
1-[[(2R,3S)-3-(2,6-difluorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]imidazole has a molecular weight of 330.31 g/mol, XLogP of 3.97, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R,3S)-3-(2,6-difluorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]imidazole is sourced from PubChem (CID 88507577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).