1-[2-(4,4,4-trifluorobutylsulfonylamino)ethyl]imidazole-4-carboxylic acid

C10H14F3N3O4S — CID 107497868

IUPAC1-[2-(4,4,4-trifluorobutylsulfonylamino)ethyl]imidazole-4-carboxylic acid
SMILESO=C(O)c1cn(CCNS(=O)(=O)CCCC(F)(F)F)cn1
InChIInChI=1S/C10H14F3N3O4S/c11-10(12,13)2-1-5-21(19,20)15-3-4-16-6-8(9(17)18)14-7-16/h6-7,15H,1-5H2,(H,17,18)
InChIKeyXEVRBUXNGVUAHO-UHFFFAOYSA-N
MW329.30 g/mol
LogP0.84
Rot. Bonds8

About 1-[2-(4,4,4-trifluorobutylsulfonylamino)ethyl]imidazole-4-carboxylic acid

1-[2-(4,4,4-trifluorobutylsulfonylamino)ethyl]imidazole-4-carboxylic acid (PubChem CID 107497868) has the molecular formula C10H14F3N3O4S and a molecular weight of 329.30 g/mol. Its IUPAC name is 1-[2-(4,4,4-trifluorobutylsulfonylamino)ethyl]imidazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(4,4,4-trifluorobutylsulfonylamino)ethyl]imidazole-4-carboxylic acid
PubChem CID107497868
Molecular FormulaC10H14F3N3O4S
Molecular Weight329.30 g/mol
Exact Mass329.07
IUPAC Name1-[2-(4,4,4-trifluorobutylsulfonylamino)ethyl]imidazole-4-carboxylic acid
SMILESO=C(O)c1cn(CCNS(=O)(=O)CCCC(F)(F)F)cn1
InChIInChI=1S/C10H14F3N3O4S/c11-10(12,13)2-1-5-21(19,20)15-3-4-16-6-8(9(17)18)14-7-16/h6-7,15H,1-5H2,(H,17,18)
InChIKeyXEVRBUXNGVUAHO-UHFFFAOYSA-N
XLogP0.84
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.30
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2,2,2-Trifluoroethyl)-1H-imidazole-4-carboxylic acid
CID 83484377
1-(difluoromethyl)-1H-imidazole-4-carboxylic acid
CID 136575659
1-(2,2,2-trifluoroethyl)-1H-imidazole-4-carboxylic acid hydrochloride
CID 137701468
1-(2-aminoethyl)-1H-imidazole-4-carboxylic acid dihydrochloride
CID 165991345
1-(2-aminoethyl)-1H-imidazole-5-carboxylic acid dihydrochloride
CID 166000411
1-(2,2-Dimethylpropyl)imidazole-4-carboxylic acid;2,2,2-trifluoroacetic acid
CID 69167010
1-(2,2,2-trifluoroethyl)-1H-Imidazole-5-carboxylic acid
CID 83484378
1-(2,2-Difluoroethyl)-2-methyl-1H-imidazole-4-carboxylic acid
CID 86714630
1-(2,2-difluoroethyl)-1H-imidazole-4-carboxylic acid
CID 126974065
1-(3,3,3-Trifluoropropyl)-1H-imidazole-5-carboxylic acid
CID 131602428
1-(Azetidin-3-yl)imidazole-4-carboxylic acid;2,2,2-trifluoroacetic acid
CID 138689930
1-(3,3,3-Trifluoropropyl)imidazole-4-carboxylic acid
CID 150032332

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4,4,4-trifluorobutylsulfonylamino)ethyl]imidazole-4-carboxylic acid?
The IUPAC name of 1-[2-(4,4,4-trifluorobutylsulfonylamino)ethyl]imidazole-4-carboxylic acid (CID 107497868) is 1-[2-(4,4,4-trifluorobutylsulfonylamino)ethyl]imidazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-(4,4,4-trifluorobutylsulfonylamino)ethyl]imidazole-4-carboxylic acid?
The canonical SMILES for 1-[2-(4,4,4-trifluorobutylsulfonylamino)ethyl]imidazole-4-carboxylic acid is O=C(O)c1cn(CCNS(=O)(=O)CCCC(F)(F)F)cn1.
What is the InChIKey of 1-[2-(4,4,4-trifluorobutylsulfonylamino)ethyl]imidazole-4-carboxylic acid?
The InChIKey is XEVRBUXNGVUAHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F3N3O4S/c11-10(12,13)2-1-5-21(19,20)15-3-4-16-6-8(9(17)18)14-7-16/h6-7,15H,1-5H2,(H,17,18).
What are the key properties of 1-[2-(4,4,4-trifluorobutylsulfonylamino)ethyl]imidazole-4-carboxylic acid?
1-[2-(4,4,4-trifluorobutylsulfonylamino)ethyl]imidazole-4-carboxylic acid has a molecular weight of 329.30 g/mol, XLogP of 0.84, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4,4,4-trifluorobutylsulfonylamino)ethyl]imidazole-4-carboxylic acid is sourced from PubChem (CID 107497868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).