5-[3-[3-(trifluoromethyl)phenyl]sulfanylpropyl]-1H-imidazole

C13H13F3N2S — CID 11185277

IUPAC5-[3-[3-(trifluoromethyl)phenyl]sulfanylpropyl]-1H-imidazole
SMILESFC(F)(F)c1cccc(SCCCc2cnc[nH]2)c1
InChIInChI=1S/C13H13F3N2S/c14-13(15,16)10-3-1-5-12(7-10)19-6-2-4-11-8-17-9-18-11/h1,3,5,7-9H,2,4,6H2,(H,17,18)
InChIKeyRIOWRQFWDWCSKJ-UHFFFAOYSA-N
MW286.32 g/mol
LogP4.15
Rot. Bonds5

About 5-[3-[3-(trifluoromethyl)phenyl]sulfanylpropyl]-1H-imidazole

5-[3-[3-(trifluoromethyl)phenyl]sulfanylpropyl]-1H-imidazole (PubChem CID 11185277) has the molecular formula C13H13F3N2S and a molecular weight of 286.32 g/mol. Its IUPAC name is 5-[3-[3-(trifluoromethyl)phenyl]sulfanylpropyl]-1H-imidazole.

Molecular Properties

Compound Name5-[3-[3-(trifluoromethyl)phenyl]sulfanylpropyl]-1H-imidazole
PubChem CID11185277
Molecular FormulaC13H13F3N2S
Molecular Weight286.32 g/mol
Exact Mass286.08
IUPAC Name5-[3-[3-(trifluoromethyl)phenyl]sulfanylpropyl]-1H-imidazole
SMILESFC(F)(F)c1cccc(SCCCc2cnc[nH]2)c1
InChIInChI=1S/C13H13F3N2S/c14-13(15,16)10-3-1-5-12(7-10)19-6-2-4-11-8-17-9-18-11/h1,3,5,7-9H,2,4,6H2,(H,17,18)
InChIKeyRIOWRQFWDWCSKJ-UHFFFAOYSA-N
XLogP4.15
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.32
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[3-(trifluoromethyl)phenyl]sulfanylpropyl]-1H-imidazole?
The IUPAC name of 5-[3-[3-(trifluoromethyl)phenyl]sulfanylpropyl]-1H-imidazole (CID 11185277) is 5-[3-[3-(trifluoromethyl)phenyl]sulfanylpropyl]-1H-imidazole.
What is the SMILES notation for 5-[3-[3-(trifluoromethyl)phenyl]sulfanylpropyl]-1H-imidazole?
The canonical SMILES for 5-[3-[3-(trifluoromethyl)phenyl]sulfanylpropyl]-1H-imidazole is FC(F)(F)c1cccc(SCCCc2cnc[nH]2)c1.
What is the InChIKey of 5-[3-[3-(trifluoromethyl)phenyl]sulfanylpropyl]-1H-imidazole?
The InChIKey is RIOWRQFWDWCSKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2S/c14-13(15,16)10-3-1-5-12(7-10)19-6-2-4-11-8-17-9-18-11/h1,3,5,7-9H,2,4,6H2,(H,17,18).
What are the key properties of 5-[3-[3-(trifluoromethyl)phenyl]sulfanylpropyl]-1H-imidazole?
5-[3-[3-(trifluoromethyl)phenyl]sulfanylpropyl]-1H-imidazole has a molecular weight of 286.32 g/mol, XLogP of 4.15, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[3-(trifluoromethyl)phenyl]sulfanylpropyl]-1H-imidazole is sourced from PubChem (CID 11185277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).