[(1S)-1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl] 3-(trifluoromethyl)benzoate

C19H13Cl2F3N2O2 — CID 164575855

IUPAC[(1S)-1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl] 3-(trifluoromethyl)benzoate
SMILESO=C(O[C@H](Cn1ccnc1)c1ccc(Cl)cc1Cl)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H13Cl2F3N2O2/c20-14-4-5-15(16(21)9-14)17(10-26-7-6-25-11-26)28-18(27)12-2-1-3-13(8-12)19(22,23)24/h1-9,11,17H,10H2/t17-/m1/s1
InChIKeySBOYKSSFXZSLMV-QGZVFWFLSA-N
MW429.23 g/mol
LogP5.81
Rot. Bonds5

About [(1S)-1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl] 3-(trifluoromethyl)benzoate

[(1S)-1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl] 3-(trifluoromethyl)benzoate (PubChem CID 164575855) has the molecular formula C19H13Cl2F3N2O2 and a molecular weight of 429.23 g/mol. Its IUPAC name is [(1S)-1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl] 3-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[(1S)-1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl] 3-(trifluoromethyl)benzoate
PubChem CID164575855
Molecular FormulaC19H13Cl2F3N2O2
Molecular Weight429.23 g/mol
Exact Mass428.03
IUPAC Name[(1S)-1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl] 3-(trifluoromethyl)benzoate
SMILESO=C(O[C@H](Cn1ccnc1)c1ccc(Cl)cc1Cl)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H13Cl2F3N2O2/c20-14-4-5-15(16(21)9-14)17(10-26-7-6-25-11-26)28-18(27)12-2-1-3-13(8-12)19(22,23)24/h1-9,11,17H,10H2/t17-/m1/s1
InChIKeySBOYKSSFXZSLMV-QGZVFWFLSA-N
XLogP5.81
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.23
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl] 3,4-dichlorobenzoate
CID 21422347
[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl] 2,4-dichlorobenzoate;hydrochloride
CID 155545468
O-[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl] carbamothioate
CID 140542063
4-[[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethoxy]methyl]benzoic acid
CID 167507029
[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl] 3-methylsulfanylprop-2-enoate
CID 154775836
O-[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl] 2-(2,4-dichlorophenyl)ethanethioate
CID 54353590
1-[2-(2,4-dichlorophenyl)-2-[(2,6-dichlorophenyl)methoxy]ethyl]imidazole
CID 3760
2-[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethoxy]isoindole-1,3-dione
CID 10949425
(1R)-1-(2,4-dichlorophenyl)-2-imidazol-1-ylethanol
CID 853401
1-[2-(2,4-dichlorophenyl)-2-(2-methylprop-2-enoxy)ethyl]imidazole
CID 3009144
[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl] (2S,3R)-2-ethenyloxolane-3-carboxylate
CID 166236019
1-[2-(2,4-dichlorophenyl)-2-prop-1-enoxyethyl]imidazole
CID 54337740

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl] 3-(trifluoromethyl)benzoate?
The IUPAC name of [(1S)-1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl] 3-(trifluoromethyl)benzoate (CID 164575855) is [(1S)-1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl] 3-(trifluoromethyl)benzoate.
What is the SMILES notation for [(1S)-1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl] 3-(trifluoromethyl)benzoate?
The canonical SMILES for [(1S)-1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl] 3-(trifluoromethyl)benzoate is O=C(O[C@H](Cn1ccnc1)c1ccc(Cl)cc1Cl)c1cccc(C(F)(F)F)c1.
What is the InChIKey of [(1S)-1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl] 3-(trifluoromethyl)benzoate?
The InChIKey is SBOYKSSFXZSLMV-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H13Cl2F3N2O2/c20-14-4-5-15(16(21)9-14)17(10-26-7-6-25-11-26)28-18(27)12-2-1-3-13(8-12)19(22,23)24/h1-9,11,17H,10H2/t17-/m1/s1.
What are the key properties of [(1S)-1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl] 3-(trifluoromethyl)benzoate?
[(1S)-1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl] 3-(trifluoromethyl)benzoate has a molecular weight of 429.23 g/mol, XLogP of 5.81, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl] 3-(trifluoromethyl)benzoate is sourced from PubChem (CID 164575855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).