(2,2,2-trifluoroethylsulfonylamino)methyl 2-iodo-2-methylbutanoate

C8H13F3INO4S — CID 131966890

IUPAC(2,2,2-trifluoroethylsulfonylamino)methyl 2-iodo-2-methylbutanoate
SMILESCCC(C)(I)C(=O)OCNS(=O)(=O)CC(F)(F)F
InChIInChI=1S/C8H13F3INO4S/c1-3-7(2,12)6(14)17-5-13-18(15,16)4-8(9,10)11/h13H,3-5H2,1-2H3
InChIKeyZBTDQYFGMZIUGO-UHFFFAOYSA-N
MW403.16 g/mol
LogP1.57
Rot. Bonds6

About (2,2,2-trifluoroethylsulfonylamino)methyl 2-iodo-2-methylbutanoate

(2,2,2-trifluoroethylsulfonylamino)methyl 2-iodo-2-methylbutanoate (PubChem CID 131966890) has the molecular formula C8H13F3INO4S and a molecular weight of 403.16 g/mol. Its IUPAC name is (2,2,2-trifluoroethylsulfonylamino)methyl 2-iodo-2-methylbutanoate.

Molecular Properties

Compound Name(2,2,2-trifluoroethylsulfonylamino)methyl 2-iodo-2-methylbutanoate
PubChem CID131966890
Molecular FormulaC8H13F3INO4S
Molecular Weight403.16 g/mol
Exact Mass402.96
IUPAC Name(2,2,2-trifluoroethylsulfonylamino)methyl 2-iodo-2-methylbutanoate
SMILESCCC(C)(I)C(=O)OCNS(=O)(=O)CC(F)(F)F
InChIInChI=1S/C8H13F3INO4S/c1-3-7(2,12)6(14)17-5-13-18(15,16)4-8(9,10)11/h13H,3-5H2,1-2H3
InChIKeyZBTDQYFGMZIUGO-UHFFFAOYSA-N
XLogP1.57
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.16
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

(2,2,2-trifluoroethylsulfonylamino)methylboronic acid
CID 123694666
[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl]methyl 2-iodo-2-methylbutanoate
CID 134565513
ethyl 4,4,5,5,6,6,7,7,7-nonafluoro-2-iodo-2-methylheptanoate
CID 153324107
3-methylpentan-3-yl 2-(methanesulfonamidomethyl)-2-methylbutanoate
CID 174355131
[2,2,4,4-tetrafluoro-5-hydroxy-3-methyl-5-(trifluoromethyl)oxolan-3-yl] 2-iodo-2-methylbutanoate
CID 134565476
(3-hydroxy-1-adamantyl)methyl 2-iodo-2-methylbutanoate
CID 129121521
[(2S,3S)-2-amino-3-methylpentan-3-yl] 2,2,2-trifluoroacetate
CID 87235153
N-(2-amino-2-ethylbutyl)-2,2-dimethylpropane-1-sulfonamide
CID 115306037
1-ethoxy-2-fluoro-1-oxopropane-2-sulfonic acid
CID 90268260
ethyl 2-[(3-amino-2,2-difluoropropyl)sulfamoyl]acetate
CID 114383986
(5-cyano-2-bicyclo[2.2.1]heptanyl)methyl 2-iodo-2-methylbutanoate
CID 129168515
[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] 2,3-diiodo-2-methylpropanoate
CID 154488634

Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroethylsulfonylamino)methyl 2-iodo-2-methylbutanoate?
The IUPAC name of (2,2,2-trifluoroethylsulfonylamino)methyl 2-iodo-2-methylbutanoate (CID 131966890) is (2,2,2-trifluoroethylsulfonylamino)methyl 2-iodo-2-methylbutanoate.
What is the SMILES notation for (2,2,2-trifluoroethylsulfonylamino)methyl 2-iodo-2-methylbutanoate?
The canonical SMILES for (2,2,2-trifluoroethylsulfonylamino)methyl 2-iodo-2-methylbutanoate is CCC(C)(I)C(=O)OCNS(=O)(=O)CC(F)(F)F.
What is the InChIKey of (2,2,2-trifluoroethylsulfonylamino)methyl 2-iodo-2-methylbutanoate?
The InChIKey is ZBTDQYFGMZIUGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3INO4S/c1-3-7(2,12)6(14)17-5-13-18(15,16)4-8(9,10)11/h13H,3-5H2,1-2H3.
What are the key properties of (2,2,2-trifluoroethylsulfonylamino)methyl 2-iodo-2-methylbutanoate?
(2,2,2-trifluoroethylsulfonylamino)methyl 2-iodo-2-methylbutanoate has a molecular weight of 403.16 g/mol, XLogP of 1.57, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,2-trifluoroethylsulfonylamino)methyl 2-iodo-2-methylbutanoate is sourced from PubChem (CID 131966890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).