[4,4,4-trifluoro-2-(trifluoromethylsulfonylamino)butyl] 2,2-dimethylbutanoate

C11H17F6NO4S — CID 58403301

IUPAC[4,4,4-trifluoro-2-(trifluoromethylsulfonylamino)butyl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCC(CC(F)(F)F)NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C11H17F6NO4S/c1-4-9(2,3)8(19)22-6-7(5-10(12,13)14)18-23(20,21)11(15,16)17/h7,18H,4-6H2,1-3H3
InChIKeyHAGDIIRBCFXNLV-UHFFFAOYSA-N
MW373.32 g/mol
LogP2.73
Rot. Bonds7

About [4,4,4-trifluoro-2-(trifluoromethylsulfonylamino)butyl] 2,2-dimethylbutanoate

[4,4,4-trifluoro-2-(trifluoromethylsulfonylamino)butyl] 2,2-dimethylbutanoate (PubChem CID 58403301) has the molecular formula C11H17F6NO4S and a molecular weight of 373.32 g/mol. Its IUPAC name is [4,4,4-trifluoro-2-(trifluoromethylsulfonylamino)butyl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[4,4,4-trifluoro-2-(trifluoromethylsulfonylamino)butyl] 2,2-dimethylbutanoate
PubChem CID58403301
Molecular FormulaC11H17F6NO4S
Molecular Weight373.32 g/mol
Exact Mass373.08
IUPAC Name[4,4,4-trifluoro-2-(trifluoromethylsulfonylamino)butyl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCC(CC(F)(F)F)NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C11H17F6NO4S/c1-4-9(2,3)8(19)22-6-7(5-10(12,13)14)18-23(20,21)11(15,16)17/h7,18H,4-6H2,1-3H3
InChIKeyHAGDIIRBCFXNLV-UHFFFAOYSA-N
XLogP2.73
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.32
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(S)-Methyl 3,3-dimethyl-2-(trifluoromethylsulfonamido)butanoate
CID 72183443
2-(1,1,2,2,3,3,4,4,4-Nonafluorobutylsulfonylamino)ethyl 2-methylbutanoate
CID 23568284
[2-Methyl-2-(trifluoromethylsulfonylamino)propyl] 2,2-dimethylbutanoate
CID 58079086
2-(Trifluoromethylsulfonylamino)ethyl 2-methylbutanoate
CID 58114744
1-(Trifluoromethylsulfonylamino)propan-2-yl 2,2-dimethylbutanoate
CID 58403296
[3-Methyl-2-(trifluoromethylsulfonylamino)butyl] 2,2-dimethylbutanoate
CID 58403300
[4-Methyl-2-(trifluoromethylsulfonylamino)pentyl] 2,2-dimethylbutanoate
CID 58403303
2-(Trifluoromethylsulfonylamino)propyl 2,2-dimethylbutanoate
CID 58403304
2-(Trifluoromethylsulfonylamino)butyl 2,2-dimethylbutanoate
CID 58403306
1-(Trifluoromethylsulfonylamino)butan-2-yl 2,2-dimethylbutanoate
CID 58403310
2-(Trifluoromethylsulfonylamino)ethyl 2,2-dimethylbutanoate
CID 59211724
2-(1,1,2,2-Tetrafluoroethylsulfonylamino)ethyl 2-methylbutanoate
CID 59940515

Frequently Asked Questions

What is the IUPAC name of [4,4,4-trifluoro-2-(trifluoromethylsulfonylamino)butyl] 2,2-dimethylbutanoate?
The IUPAC name of [4,4,4-trifluoro-2-(trifluoromethylsulfonylamino)butyl] 2,2-dimethylbutanoate (CID 58403301) is [4,4,4-trifluoro-2-(trifluoromethylsulfonylamino)butyl] 2,2-dimethylbutanoate.
What is the SMILES notation for [4,4,4-trifluoro-2-(trifluoromethylsulfonylamino)butyl] 2,2-dimethylbutanoate?
The canonical SMILES for [4,4,4-trifluoro-2-(trifluoromethylsulfonylamino)butyl] 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OCC(CC(F)(F)F)NS(=O)(=O)C(F)(F)F.
What is the InChIKey of [4,4,4-trifluoro-2-(trifluoromethylsulfonylamino)butyl] 2,2-dimethylbutanoate?
The InChIKey is HAGDIIRBCFXNLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F6NO4S/c1-4-9(2,3)8(19)22-6-7(5-10(12,13)14)18-23(20,21)11(15,16)17/h7,18H,4-6H2,1-3H3.
What are the key properties of [4,4,4-trifluoro-2-(trifluoromethylsulfonylamino)butyl] 2,2-dimethylbutanoate?
[4,4,4-trifluoro-2-(trifluoromethylsulfonylamino)butyl] 2,2-dimethylbutanoate has a molecular weight of 373.32 g/mol, XLogP of 2.73, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4,4,4-trifluoro-2-(trifluoromethylsulfonylamino)butyl] 2,2-dimethylbutanoate is sourced from PubChem (CID 58403301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).