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

C9H11F6N3O6S2 — CID 171924104

IUPAC2-(1-methylimidazol-2-yl)propanoic acid;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
SMILESCC(C(=O)O)c1nccn1C.O=S(=O)(NS(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C7H10N2O2.C2HF6NO4S2/c1-5(7(10)11)6-8-3-4-9(6)2;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h3-5H,1-2H3,(H,10,11);9H
InChIKeyNCTMQPVTKZGZQA-UHFFFAOYSA-N
MW435.32 g/mol
LogP0.88
Rot. Bonds4

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

2-(1-methylimidazol-2-yl)propanoic acid;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide (PubChem CID 171924104) has the molecular formula C9H11F6N3O6S2 and a molecular weight of 435.32 g/mol. Its IUPAC name is 2-(1-methylimidazol-2-yl)propanoic acid;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide.

Molecular Properties

Compound Name2-(1-methylimidazol-2-yl)propanoic acid;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
PubChem CID171924104
Molecular FormulaC9H11F6N3O6S2
Molecular Weight435.32 g/mol
Exact Mass435.00
IUPAC Name2-(1-methylimidazol-2-yl)propanoic acid;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
SMILESCC(C(=O)O)c1nccn1C.O=S(=O)(NS(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C7H10N2O2.C2HF6NO4S2/c1-5(7(10)11)6-8-3-4-9(6)2;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h3-5H,1-2H3,(H,10,11);9H
InChIKeyNCTMQPVTKZGZQA-UHFFFAOYSA-N
XLogP0.88
TPSA135.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.32
LogP ≤ 50.88
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)propanoic acid;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide?
The IUPAC name of 2-(1-methylimidazol-2-yl)propanoic acid;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide (CID 171924104) is 2-(1-methylimidazol-2-yl)propanoic acid;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide.
What is the SMILES notation for 2-(1-methylimidazol-2-yl)propanoic acid;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide?
The canonical SMILES for 2-(1-methylimidazol-2-yl)propanoic acid;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide is CC(C(=O)O)c1nccn1C.O=S(=O)(NS(=O)(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2-(1-methylimidazol-2-yl)propanoic acid;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide?
The InChIKey is NCTMQPVTKZGZQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2O2.C2HF6NO4S2/c1-5(7(10)11)6-8-3-4-9(6)2;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h3-5H,1-2H3,(H,10,11);9H.
What are the key properties of 2-(1-methylimidazol-2-yl)propanoic acid;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide?
2-(1-methylimidazol-2-yl)propanoic acid;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide has a molecular weight of 435.32 g/mol, XLogP of 0.88, 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)propanoic acid;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide is sourced from PubChem (CID 171924104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).