1-[4-(trifluoromethylsulfonyl)butyl]-3-(trifluoromethylsulfonylmethyl)-2H-imidazole

C10H14F6N2O4S2 — CID 87378066

IUPAC1-[4-(trifluoromethylsulfonyl)butyl]-3-(trifluoromethylsulfonylmethyl)-2H-imidazole
SMILESO=S(=O)(CCCCN1C=CN(CS(=O)(=O)C(F)(F)F)C1)C(F)(F)F
InChIInChI=1S/C10H14F6N2O4S2/c11-9(12,13)23(19,20)6-2-1-3-17-4-5-18(7-17)8-24(21,22)10(14,15)16/h4-5H,1-3,6-8H2
InChIKeyXSPMUOZHPXKEQY-UHFFFAOYSA-N
MW404.35 g/mol
LogP1.64
Rot. Bonds7

About 1-[4-(trifluoromethylsulfonyl)butyl]-3-(trifluoromethylsulfonylmethyl)-2H-imidazole

1-[4-(trifluoromethylsulfonyl)butyl]-3-(trifluoromethylsulfonylmethyl)-2H-imidazole (PubChem CID 87378066) has the molecular formula C10H14F6N2O4S2 and a molecular weight of 404.35 g/mol. Its IUPAC name is 1-[4-(trifluoromethylsulfonyl)butyl]-3-(trifluoromethylsulfonylmethyl)-2H-imidazole.

Molecular Properties

Compound Name1-[4-(trifluoromethylsulfonyl)butyl]-3-(trifluoromethylsulfonylmethyl)-2H-imidazole
PubChem CID87378066
Molecular FormulaC10H14F6N2O4S2
Molecular Weight404.35 g/mol
Exact Mass404.03
IUPAC Name1-[4-(trifluoromethylsulfonyl)butyl]-3-(trifluoromethylsulfonylmethyl)-2H-imidazole
SMILESO=S(=O)(CCCCN1C=CN(CS(=O)(=O)C(F)(F)F)C1)C(F)(F)F
InChIInChI=1S/C10H14F6N2O4S2/c11-9(12,13)23(19,20)6-2-1-3-17-4-5-18(7-17)8-24(21,22)10(14,15)16/h4-5H,1-3,6-8H2
InChIKeyXSPMUOZHPXKEQY-UHFFFAOYSA-N
XLogP1.64
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.35
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 1-[4-(trifluoromethylsulfonyl)butyl]-3-(trifluoromethylsulfonylmethyl)-2H-imidazole?
The IUPAC name of 1-[4-(trifluoromethylsulfonyl)butyl]-3-(trifluoromethylsulfonylmethyl)-2H-imidazole (CID 87378066) is 1-[4-(trifluoromethylsulfonyl)butyl]-3-(trifluoromethylsulfonylmethyl)-2H-imidazole.
What is the SMILES notation for 1-[4-(trifluoromethylsulfonyl)butyl]-3-(trifluoromethylsulfonylmethyl)-2H-imidazole?
The canonical SMILES for 1-[4-(trifluoromethylsulfonyl)butyl]-3-(trifluoromethylsulfonylmethyl)-2H-imidazole is O=S(=O)(CCCCN1C=CN(CS(=O)(=O)C(F)(F)F)C1)C(F)(F)F.
What is the InChIKey of 1-[4-(trifluoromethylsulfonyl)butyl]-3-(trifluoromethylsulfonylmethyl)-2H-imidazole?
The InChIKey is XSPMUOZHPXKEQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F6N2O4S2/c11-9(12,13)23(19,20)6-2-1-3-17-4-5-18(7-17)8-24(21,22)10(14,15)16/h4-5H,1-3,6-8H2.
What are the key properties of 1-[4-(trifluoromethylsulfonyl)butyl]-3-(trifluoromethylsulfonylmethyl)-2H-imidazole?
1-[4-(trifluoromethylsulfonyl)butyl]-3-(trifluoromethylsulfonylmethyl)-2H-imidazole has a molecular weight of 404.35 g/mol, XLogP of 1.64, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(trifluoromethylsulfonyl)butyl]-3-(trifluoromethylsulfonylmethyl)-2H-imidazole is sourced from PubChem (CID 87378066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).