1,3-bis(2-methylpropyl)-2H-imidazole;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide

C13H23F6N3O4S2 — CID 171923960

IUPAC1,3-bis(2-methylpropyl)-2H-imidazole;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
SMILESCC(C)CN1C=CN(CC(C)C)C1.O=S(=O)(NS(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H22N2.C2HF6NO4S2/c1-10(2)7-12-5-6-13(9-12)8-11(3)4;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h5-6,10-11H,7-9H2,1-4H3;9H
InChIKeyYPXTWUOCNKGYOL-UHFFFAOYSA-N
MW463.47 g/mol
LogP2.62
Rot. Bonds6

About 1,3-bis(2-methylpropyl)-2H-imidazole;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide

1,3-bis(2-methylpropyl)-2H-imidazole;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide (PubChem CID 171923960) has the molecular formula C13H23F6N3O4S2 and a molecular weight of 463.47 g/mol. Its IUPAC name is 1,3-bis(2-methylpropyl)-2H-imidazole;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide.

Molecular Properties

Compound Name1,3-bis(2-methylpropyl)-2H-imidazole;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
PubChem CID171923960
Molecular FormulaC13H23F6N3O4S2
Molecular Weight463.47 g/mol
Exact Mass463.10
IUPAC Name1,3-bis(2-methylpropyl)-2H-imidazole;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
SMILESCC(C)CN1C=CN(CC(C)C)C1.O=S(=O)(NS(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H22N2.C2HF6NO4S2/c1-10(2)7-12-5-6-13(9-12)8-11(3)4;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h5-6,10-11H,7-9H2,1-4H3;9H
InChIKeyYPXTWUOCNKGYOL-UHFFFAOYSA-N
XLogP2.62
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.47
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-ethyl-3-methyl-2H-imidazole;bis(1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide)
CID 171930048
1,3-bis(3-methylbutyl)-2H-imidazole;trifluoromethanesulfonic acid
CID 175288173
N,3-diethyl-2H-imidazol-1-amine;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
CID 175721988
indium(3+);bis(1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide)
CID 131725280
1-ethyl-2H-pyridine;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
CID 172732295
N-methylmethanamine;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
CID 171932401
copper;bis(1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide)
CID 161328389
propyl 2-(3-methyl-2H-imidazol-1-yl)acetate;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
CID 87942624
11-methyl-N-(trifluoromethylsulfonyl)dodecane-1-sulfonamide
CID 158263815
copper;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide;hydrate
CID 175971884
3-methyl-1-propyl-2H-pyridine;bis(1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide)
CID 175789295
nonane;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
CID 175845377

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(2-methylpropyl)-2H-imidazole;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide?
The IUPAC name of 1,3-bis(2-methylpropyl)-2H-imidazole;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide (CID 171923960) is 1,3-bis(2-methylpropyl)-2H-imidazole;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide.
What is the SMILES notation for 1,3-bis(2-methylpropyl)-2H-imidazole;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide?
The canonical SMILES for 1,3-bis(2-methylpropyl)-2H-imidazole;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide is CC(C)CN1C=CN(CC(C)C)C1.O=S(=O)(NS(=O)(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,3-bis(2-methylpropyl)-2H-imidazole;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide?
The InChIKey is YPXTWUOCNKGYOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2.C2HF6NO4S2/c1-10(2)7-12-5-6-13(9-12)8-11(3)4;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h5-6,10-11H,7-9H2,1-4H3;9H.
What are the key properties of 1,3-bis(2-methylpropyl)-2H-imidazole;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide?
1,3-bis(2-methylpropyl)-2H-imidazole;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide has a molecular weight of 463.47 g/mol, XLogP of 2.62, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(2-methylpropyl)-2H-imidazole;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide is sourced from PubChem (CID 171923960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).