propyl 2-(3-methyl-2H-imidazol-1-yl)acetate;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide

C11H17F6N3O6S2 — CID 87942624

IUPACpropyl 2-(3-methyl-2H-imidazol-1-yl)acetate;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
SMILESCCCOC(=O)CN1C=CN(C)C1.O=S(=O)(NS(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H16N2O2.C2HF6NO4S2/c1-3-6-13-9(12)7-11-5-4-10(2)8-11;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h4-5H,3,6-8H2,1-2H3;9H
InChIKeyNKDHMBKZETUYRO-UHFFFAOYSA-N
MW465.39 g/mol
LogP0.89
Rot. Bonds6

About propyl 2-(3-methyl-2H-imidazol-1-yl)acetate;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide

propyl 2-(3-methyl-2H-imidazol-1-yl)acetate;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide (PubChem CID 87942624) has the molecular formula C11H17F6N3O6S2 and a molecular weight of 465.39 g/mol. Its IUPAC name is propyl 2-(3-methyl-2H-imidazol-1-yl)acetate;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide.

Molecular Properties

Compound Namepropyl 2-(3-methyl-2H-imidazol-1-yl)acetate;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
PubChem CID87942624
Molecular FormulaC11H17F6N3O6S2
Molecular Weight465.39 g/mol
Exact Mass465.05
IUPAC Namepropyl 2-(3-methyl-2H-imidazol-1-yl)acetate;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
SMILESCCCOC(=O)CN1C=CN(C)C1.O=S(=O)(NS(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H16N2O2.C2HF6NO4S2/c1-3-6-13-9(12)7-11-5-4-10(2)8-11;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h4-5H,3,6-8H2,1-2H3;9H
InChIKeyNKDHMBKZETUYRO-UHFFFAOYSA-N
XLogP0.89
TPSA113.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.39
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of propyl 2-(3-methyl-2H-imidazol-1-yl)acetate;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide?
The IUPAC name of propyl 2-(3-methyl-2H-imidazol-1-yl)acetate;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide (CID 87942624) is propyl 2-(3-methyl-2H-imidazol-1-yl)acetate;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide.
What is the SMILES notation for propyl 2-(3-methyl-2H-imidazol-1-yl)acetate;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide?
The canonical SMILES for propyl 2-(3-methyl-2H-imidazol-1-yl)acetate;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide is CCCOC(=O)CN1C=CN(C)C1.O=S(=O)(NS(=O)(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of propyl 2-(3-methyl-2H-imidazol-1-yl)acetate;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide?
The InChIKey is NKDHMBKZETUYRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O2.C2HF6NO4S2/c1-3-6-13-9(12)7-11-5-4-10(2)8-11;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h4-5H,3,6-8H2,1-2H3;9H.
What are the key properties of propyl 2-(3-methyl-2H-imidazol-1-yl)acetate;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide?
propyl 2-(3-methyl-2H-imidazol-1-yl)acetate;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide has a molecular weight of 465.39 g/mol, XLogP of 0.89, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-(3-methyl-2H-imidazol-1-yl)acetate;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide is sourced from PubChem (CID 87942624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).