2-(1-methylimidazol-2-yl)butanoic acid;trifluoromethanesulfonamide

C9H14F3N3O4S — CID 174738779

IUPAC2-(1-methylimidazol-2-yl)butanoic acid;trifluoromethanesulfonamide
SMILESCCC(C(=O)O)c1nccn1C.NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C8H12N2O2.CH2F3NO2S/c1-3-6(8(11)12)7-9-4-5-10(7)2;2-1(3,4)8(5,6)7/h4-6H,3H2,1-2H3,(H,11,12);(H2,5,6,7)
InChIKeyFAHAYTJZYYAEGW-UHFFFAOYSA-N
MW317.29 g/mol
LogP0.79
Rot. Bonds3

About 2-(1-methylimidazol-2-yl)butanoic acid;trifluoromethanesulfonamide

2-(1-methylimidazol-2-yl)butanoic acid;trifluoromethanesulfonamide (PubChem CID 174738779) has the molecular formula C9H14F3N3O4S and a molecular weight of 317.29 g/mol. Its IUPAC name is 2-(1-methylimidazol-2-yl)butanoic acid;trifluoromethanesulfonamide.

Molecular Properties

Compound Name2-(1-methylimidazol-2-yl)butanoic acid;trifluoromethanesulfonamide
PubChem CID174738779
Molecular FormulaC9H14F3N3O4S
Molecular Weight317.29 g/mol
Exact Mass317.07
IUPAC Name2-(1-methylimidazol-2-yl)butanoic acid;trifluoromethanesulfonamide
SMILESCCC(C(=O)O)c1nccn1C.NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C8H12N2O2.CH2F3NO2S/c1-3-6(8(11)12)7-9-4-5-10(7)2;2-1(3,4)8(5,6)7/h4-6H,3H2,1-2H3,(H,11,12);(H2,5,6,7)
InChIKeyFAHAYTJZYYAEGW-UHFFFAOYSA-N
XLogP0.79
TPSA115.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.29
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

Bis(trifluoromethylsulfonyl)azanide;3-(3-methylimidazol-3-ium-1-yl)propanoic acid
CID 87556464
4,4,4-trifluoro-3-(1-methyl-1H-imidazol-2-yl)butanoic acid hydrochloride
CID 119031093
bis(trifluoromethylsulfonyl)azanide;2-(3-methyl-1H-imidazol-3-ium-2-yl)propanoic acid
CID 87478629
bis(trifluoromethylsulfonyl)azanide;2-(3-methyl-1H-imidazol-3-ium-2-yl)acetic acid
CID 142739614
2-(1-methylimidazol-2-yl)propanoic acid;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
CID 171924104
1-Butyl-2-methylimidazole;2,2,3,3,4,4,4-heptafluorobutanoic acid
CID 171928931
1-(1-Methylimidazol-2-yl)propane-1-sulfonic acid;2,2,2-trifluoroacetic acid
CID 175074421
2-(1-Methylimidazol-2-yl)propanoic acid;trifluoromethanesulfonic acid
CID 175153470
3-(1-Methylimidazol-2-yl)propane-1-sulfonic acid;2,2,2-trifluoroacetic acid
CID 175439229
Imino-bis(trifluoromethyl)-lambda4-sulfane;3-(1-methylimidazol-2-yl)propanoic acid
CID 175724683
3-(1-methylimidazol-2-yl)propanoic acid;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
CID 176355265
3-[[1-(Difluoromethyl)imidazol-2-yl]methyl-methylamino]propanoic acid
CID 60986889

Frequently Asked Questions

What is the IUPAC name of 2-(1-methylimidazol-2-yl)butanoic acid;trifluoromethanesulfonamide?
The IUPAC name of 2-(1-methylimidazol-2-yl)butanoic acid;trifluoromethanesulfonamide (CID 174738779) is 2-(1-methylimidazol-2-yl)butanoic acid;trifluoromethanesulfonamide.
What is the SMILES notation for 2-(1-methylimidazol-2-yl)butanoic acid;trifluoromethanesulfonamide?
The canonical SMILES for 2-(1-methylimidazol-2-yl)butanoic acid;trifluoromethanesulfonamide is CCC(C(=O)O)c1nccn1C.NS(=O)(=O)C(F)(F)F.
What is the InChIKey of 2-(1-methylimidazol-2-yl)butanoic acid;trifluoromethanesulfonamide?
The InChIKey is FAHAYTJZYYAEGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2.CH2F3NO2S/c1-3-6(8(11)12)7-9-4-5-10(7)2;2-1(3,4)8(5,6)7/h4-6H,3H2,1-2H3,(H,11,12);(H2,5,6,7).
What are the key properties of 2-(1-methylimidazol-2-yl)butanoic acid;trifluoromethanesulfonamide?
2-(1-methylimidazol-2-yl)butanoic acid;trifluoromethanesulfonamide has a molecular weight of 317.29 g/mol, XLogP of 0.79, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylimidazol-2-yl)butanoic acid;trifluoromethanesulfonamide is sourced from PubChem (CID 174738779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).