2-(1-methylimidazol-2-yl)ethanol;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide

C8H11F6N3O5S2 — CID 171931076

IUPAC2-(1-methylimidazol-2-yl)ethanol;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
SMILESCn1ccnc1CCO.O=S(=O)(NS(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C6H10N2O.C2HF6NO4S2/c1-8-4-3-7-6(8)2-5-9;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h3-4,9H,2,5H2,1H3;9H
InChIKeyJSZYFDUAMPCWMC-UHFFFAOYSA-N
MW407.31 g/mol
LogP0.23
Rot. Bonds4

About 2-(1-methylimidazol-2-yl)ethanol;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide

2-(1-methylimidazol-2-yl)ethanol;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide (PubChem CID 171931076) has the molecular formula C8H11F6N3O5S2 and a molecular weight of 407.31 g/mol. Its IUPAC name is 2-(1-methylimidazol-2-yl)ethanol;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide.

Molecular Properties

Compound Name2-(1-methylimidazol-2-yl)ethanol;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
PubChem CID171931076
Molecular FormulaC8H11F6N3O5S2
Molecular Weight407.31 g/mol
Exact Mass407.00
IUPAC Name2-(1-methylimidazol-2-yl)ethanol;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
SMILESCn1ccnc1CCO.O=S(=O)(NS(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C6H10N2O.C2HF6NO4S2/c1-8-4-3-7-6(8)2-5-9;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h3-4,9H,2,5H2,1H3;9H
InChIKeyJSZYFDUAMPCWMC-UHFFFAOYSA-N
XLogP0.23
TPSA118.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.31
LogP ≤ 50.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(1-methylimidazol-2-yl)ethanol;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide?
The IUPAC name of 2-(1-methylimidazol-2-yl)ethanol;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide (CID 171931076) is 2-(1-methylimidazol-2-yl)ethanol;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide.
What is the SMILES notation for 2-(1-methylimidazol-2-yl)ethanol;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide?
The canonical SMILES for 2-(1-methylimidazol-2-yl)ethanol;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide is Cn1ccnc1CCO.O=S(=O)(NS(=O)(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2-(1-methylimidazol-2-yl)ethanol;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide?
The InChIKey is JSZYFDUAMPCWMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N2O.C2HF6NO4S2/c1-8-4-3-7-6(8)2-5-9;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h3-4,9H,2,5H2,1H3;9H.
What are the key properties of 2-(1-methylimidazol-2-yl)ethanol;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide?
2-(1-methylimidazol-2-yl)ethanol;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide has a molecular weight of 407.31 g/mol, XLogP of 0.23, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylimidazol-2-yl)ethanol;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide is sourced from PubChem (CID 171931076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).