3-(1H-imidazol-2-yl)-2-methylbutan-1-ol;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide

C10H15F6N3O5S2 — CID 175913883

IUPAC3-(1H-imidazol-2-yl)-2-methylbutan-1-ol;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
SMILESCC(CO)C(C)c1ncc[nH]1.O=S(=O)(NS(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C8H14N2O.C2HF6NO4S2/c1-6(5-11)7(2)8-9-3-4-10-8;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h3-4,6-7,11H,5H2,1-2H3,(H,9,10);9H
InChIKeyCKMVUPVJAUJQMR-UHFFFAOYSA-N
MW435.37 g/mol
LogP1.42
Rot. Bonds5

About 3-(1H-imidazol-2-yl)-2-methylbutan-1-ol;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide

3-(1H-imidazol-2-yl)-2-methylbutan-1-ol;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide (PubChem CID 175913883) has the molecular formula C10H15F6N3O5S2 and a molecular weight of 435.37 g/mol. Its IUPAC name is 3-(1H-imidazol-2-yl)-2-methylbutan-1-ol;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide.

Molecular Properties

Compound Name3-(1H-imidazol-2-yl)-2-methylbutan-1-ol;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
PubChem CID175913883
Molecular FormulaC10H15F6N3O5S2
Molecular Weight435.37 g/mol
Exact Mass435.04
IUPAC Name3-(1H-imidazol-2-yl)-2-methylbutan-1-ol;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
SMILESCC(CO)C(C)c1ncc[nH]1.O=S(=O)(NS(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C8H14N2O.C2HF6NO4S2/c1-6(5-11)7(2)8-9-3-4-10-8;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h3-4,6-7,11H,5H2,1-2H3,(H,9,10);9H
InChIKeyCKMVUPVJAUJQMR-UHFFFAOYSA-N
XLogP1.42
TPSA129.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.37
LogP ≤ 51.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(1H-imidazol-2-yl)-2-methylbutan-1-ol;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide?
The IUPAC name of 3-(1H-imidazol-2-yl)-2-methylbutan-1-ol;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide (CID 175913883) is 3-(1H-imidazol-2-yl)-2-methylbutan-1-ol;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide.
What is the SMILES notation for 3-(1H-imidazol-2-yl)-2-methylbutan-1-ol;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide?
The canonical SMILES for 3-(1H-imidazol-2-yl)-2-methylbutan-1-ol;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide is CC(CO)C(C)c1ncc[nH]1.O=S(=O)(NS(=O)(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 3-(1H-imidazol-2-yl)-2-methylbutan-1-ol;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide?
The InChIKey is CKMVUPVJAUJQMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O.C2HF6NO4S2/c1-6(5-11)7(2)8-9-3-4-10-8;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h3-4,6-7,11H,5H2,1-2H3,(H,9,10);9H.
What are the key properties of 3-(1H-imidazol-2-yl)-2-methylbutan-1-ol;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide?
3-(1H-imidazol-2-yl)-2-methylbutan-1-ol;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide has a molecular weight of 435.37 g/mol, XLogP of 1.42, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-imidazol-2-yl)-2-methylbutan-1-ol;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide is sourced from PubChem (CID 175913883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).