2-(2-ethylbutyl)-1-sulfanyl-4-[3-(trifluoromethyl)phenyl]imidazole

C16H19F3N2S — CID 142070571

IUPAC2-(2-ethylbutyl)-1-sulfanyl-4-[3-(trifluoromethyl)phenyl]imidazole
SMILESCCC(CC)Cc1nc(-c2cccc(C(F)(F)F)c2)cn1S
InChIInChI=1S/C16H19F3N2S/c1-3-11(4-2)8-15-20-14(10-21(15)22)12-6-5-7-13(9-12)16(17,18)19/h5-7,9-11,22H,3-4,8H2,1-2H3
InChIKeyHKYKYWAXMSRHRO-UHFFFAOYSA-N
MW328.40 g/mol
LogP5.24
Rot. Bonds5

About 2-(2-ethylbutyl)-1-sulfanyl-4-[3-(trifluoromethyl)phenyl]imidazole

2-(2-ethylbutyl)-1-sulfanyl-4-[3-(trifluoromethyl)phenyl]imidazole (PubChem CID 142070571) has the molecular formula C16H19F3N2S and a molecular weight of 328.40 g/mol. Its IUPAC name is 2-(2-ethylbutyl)-1-sulfanyl-4-[3-(trifluoromethyl)phenyl]imidazole.

Molecular Properties

Compound Name2-(2-ethylbutyl)-1-sulfanyl-4-[3-(trifluoromethyl)phenyl]imidazole
PubChem CID142070571
Molecular FormulaC16H19F3N2S
Molecular Weight328.40 g/mol
Exact Mass328.12
IUPAC Name2-(2-ethylbutyl)-1-sulfanyl-4-[3-(trifluoromethyl)phenyl]imidazole
SMILESCCC(CC)Cc1nc(-c2cccc(C(F)(F)F)c2)cn1S
InChIInChI=1S/C16H19F3N2S/c1-3-11(4-2)8-15-20-14(10-21(15)22)12-6-5-7-13(9-12)16(17,18)19/h5-7,9-11,22H,3-4,8H2,1-2H3
InChIKeyHKYKYWAXMSRHRO-UHFFFAOYSA-N
XLogP5.24
TPSA17.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.40
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-pentyl-4-[3-(trifluoromethyl)phenyl]imidazol-2-amine
CID 162673974
2,4-dimethyl-6-[3-(trifluoromethyl)phenyl]pyridine
CID 119015408
8-tert-butyl-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridine
CID 139382515
4-ethyl-3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione
CID 113299989
[2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-7-yl]methanamine
CID 81455778
N-ethyl-6-[3-(trifluoromethyl)phenyl]pyridazin-3-amine
CID 62201435
6-[3-(trifluoromethyl)phenyl]imidazo[1,2-b][1,2,4]triazine
CID 67909742
N,N-diethyl-6-[3-(trifluoromethyl)phenyl]pyridazin-3-amine
CID 71528502
2-ethyl-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-amine
CID 80935689
ethane;2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridine-8-carboxylic acid
CID 143902946
8-methyl-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-6-amine
CID 115910845
2-[[3-(trifluoromethyl)phenyl]methyl]butan-1-ol
CID 66058572

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethylbutyl)-1-sulfanyl-4-[3-(trifluoromethyl)phenyl]imidazole?
The IUPAC name of 2-(2-ethylbutyl)-1-sulfanyl-4-[3-(trifluoromethyl)phenyl]imidazole (CID 142070571) is 2-(2-ethylbutyl)-1-sulfanyl-4-[3-(trifluoromethyl)phenyl]imidazole.
What is the SMILES notation for 2-(2-ethylbutyl)-1-sulfanyl-4-[3-(trifluoromethyl)phenyl]imidazole?
The canonical SMILES for 2-(2-ethylbutyl)-1-sulfanyl-4-[3-(trifluoromethyl)phenyl]imidazole is CCC(CC)Cc1nc(-c2cccc(C(F)(F)F)c2)cn1S.
What is the InChIKey of 2-(2-ethylbutyl)-1-sulfanyl-4-[3-(trifluoromethyl)phenyl]imidazole?
The InChIKey is HKYKYWAXMSRHRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N2S/c1-3-11(4-2)8-15-20-14(10-21(15)22)12-6-5-7-13(9-12)16(17,18)19/h5-7,9-11,22H,3-4,8H2,1-2H3.
What are the key properties of 2-(2-ethylbutyl)-1-sulfanyl-4-[3-(trifluoromethyl)phenyl]imidazole?
2-(2-ethylbutyl)-1-sulfanyl-4-[3-(trifluoromethyl)phenyl]imidazole has a molecular weight of 328.40 g/mol, XLogP of 5.24, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethylbutyl)-1-sulfanyl-4-[3-(trifluoromethyl)phenyl]imidazole is sourced from PubChem (CID 142070571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).