[3,3-dimethyl-4-(trifluoromethylsulfonylamino)butyl] 2,2-dimethylbutanoate

C13H24F3NO4S — CID 175626225

IUPAC[3,3-dimethyl-4-(trifluoromethylsulfonylamino)butyl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCCC(C)(C)CNS(=O)(=O)C(F)(F)F
InChIInChI=1S/C13H24F3NO4S/c1-6-12(4,5)10(18)21-8-7-11(2,3)9-17-22(19,20)13(14,15)16/h17H,6-9H2,1-5H3
InChIKeyZVBSFAULRLFEDM-UHFFFAOYSA-N
MW347.40 g/mol
LogP2.82
Rot. Bonds8

About [3,3-dimethyl-4-(trifluoromethylsulfonylamino)butyl] 2,2-dimethylbutanoate

[3,3-dimethyl-4-(trifluoromethylsulfonylamino)butyl] 2,2-dimethylbutanoate (PubChem CID 175626225) has the molecular formula C13H24F3NO4S and a molecular weight of 347.40 g/mol. Its IUPAC name is [3,3-dimethyl-4-(trifluoromethylsulfonylamino)butyl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[3,3-dimethyl-4-(trifluoromethylsulfonylamino)butyl] 2,2-dimethylbutanoate
PubChem CID175626225
Molecular FormulaC13H24F3NO4S
Molecular Weight347.40 g/mol
Exact Mass347.14
IUPAC Name[3,3-dimethyl-4-(trifluoromethylsulfonylamino)butyl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCCC(C)(C)CNS(=O)(=O)C(F)(F)F
InChIInChI=1S/C13H24F3NO4S/c1-6-12(4,5)10(18)21-8-7-11(2,3)9-17-22(19,20)13(14,15)16/h17H,6-9H2,1-5H3
InChIKeyZVBSFAULRLFEDM-UHFFFAOYSA-N
XLogP2.82
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.40
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(Trifluoromethylsulfonylamino)propan-2-yl 2,2-dimethylbutanoate
CID 58403296
[3-Methyl-2-(trifluoromethylsulfonylamino)butyl] 2,2-dimethylbutanoate
CID 58403300
[4,4,4-Trifluoro-2-(trifluoromethylsulfonylamino)butyl] 2,2-dimethylbutanoate
CID 58403301
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
4-(1,1,2,2,3,3,4,4,5,5,5-Undecafluoropentylsulfonylamino)butyl 2-methylbutanoate
CID 59940539
2-(1,1,2,2,3,3,4,4,5,5-Decafluoropentylsulfonylamino)ethyl 2,2-dimethylbutanoate
CID 59940541
4-(1,1,2,2,3,3,4,4,5,5-Decafluoropentylsulfonylamino)butyl 2,2-dimethylbutanoate
CID 59940564
2-(Trifluoromethylsulfonylamino)ethyl 2-tert-butyl-2,3,3-trimethylbutanoate
CID 89031065
3-(Trifluoromethylsulfonylamino)propyl 2,2-dimethylbutanoate
CID 89115461

Frequently Asked Questions

What is the IUPAC name of [3,3-dimethyl-4-(trifluoromethylsulfonylamino)butyl] 2,2-dimethylbutanoate?
The IUPAC name of [3,3-dimethyl-4-(trifluoromethylsulfonylamino)butyl] 2,2-dimethylbutanoate (CID 175626225) is [3,3-dimethyl-4-(trifluoromethylsulfonylamino)butyl] 2,2-dimethylbutanoate.
What is the SMILES notation for [3,3-dimethyl-4-(trifluoromethylsulfonylamino)butyl] 2,2-dimethylbutanoate?
The canonical SMILES for [3,3-dimethyl-4-(trifluoromethylsulfonylamino)butyl] 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OCCC(C)(C)CNS(=O)(=O)C(F)(F)F.
What is the InChIKey of [3,3-dimethyl-4-(trifluoromethylsulfonylamino)butyl] 2,2-dimethylbutanoate?
The InChIKey is ZVBSFAULRLFEDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24F3NO4S/c1-6-12(4,5)10(18)21-8-7-11(2,3)9-17-22(19,20)13(14,15)16/h17H,6-9H2,1-5H3.
What are the key properties of [3,3-dimethyl-4-(trifluoromethylsulfonylamino)butyl] 2,2-dimethylbutanoate?
[3,3-dimethyl-4-(trifluoromethylsulfonylamino)butyl] 2,2-dimethylbutanoate has a molecular weight of 347.40 g/mol, XLogP of 2.82, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3,3-dimethyl-4-(trifluoromethylsulfonylamino)butyl] 2,2-dimethylbutanoate is sourced from PubChem (CID 175626225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).