[2,2-dimethyl-3-(trifluoromethylsulfonylamino)propyl] 2-fluoropropanoate

C9H15F4NO4S — CID 163599535

IUPAC[2,2-dimethyl-3-(trifluoromethylsulfonylamino)propyl] 2-fluoropropanoate
SMILESCC(F)C(=O)OCC(C)(C)CNS(=O)(=O)C(F)(F)F
InChIInChI=1S/C9H15F4NO4S/c1-6(10)7(15)18-5-8(2,3)4-14-19(16,17)9(11,12)13/h6,14H,4-5H2,1-3H3
InChIKeyGWJZXKABTKMDQJ-UHFFFAOYSA-N
MW309.28 g/mol
LogP1.35
Rot. Bonds6

About [2,2-dimethyl-3-(trifluoromethylsulfonylamino)propyl] 2-fluoropropanoate

[2,2-dimethyl-3-(trifluoromethylsulfonylamino)propyl] 2-fluoropropanoate (PubChem CID 163599535) has the molecular formula C9H15F4NO4S and a molecular weight of 309.28 g/mol. Its IUPAC name is [2,2-dimethyl-3-(trifluoromethylsulfonylamino)propyl] 2-fluoropropanoate.

Molecular Properties

Compound Name[2,2-dimethyl-3-(trifluoromethylsulfonylamino)propyl] 2-fluoropropanoate
PubChem CID163599535
Molecular FormulaC9H15F4NO4S
Molecular Weight309.28 g/mol
Exact Mass309.07
IUPAC Name[2,2-dimethyl-3-(trifluoromethylsulfonylamino)propyl] 2-fluoropropanoate
SMILESCC(F)C(=O)OCC(C)(C)CNS(=O)(=O)C(F)(F)F
InChIInChI=1S/C9H15F4NO4S/c1-6(10)7(15)18-5-8(2,3)4-14-19(16,17)9(11,12)13/h6,14H,4-5H2,1-3H3
InChIKeyGWJZXKABTKMDQJ-UHFFFAOYSA-N
XLogP1.35
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.28
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2,2-dimethyl-3-(trifluoromethylsulfonylamino)propyl] 2-fluoropropanoate?
The IUPAC name of [2,2-dimethyl-3-(trifluoromethylsulfonylamino)propyl] 2-fluoropropanoate (CID 163599535) is [2,2-dimethyl-3-(trifluoromethylsulfonylamino)propyl] 2-fluoropropanoate.
What is the SMILES notation for [2,2-dimethyl-3-(trifluoromethylsulfonylamino)propyl] 2-fluoropropanoate?
The canonical SMILES for [2,2-dimethyl-3-(trifluoromethylsulfonylamino)propyl] 2-fluoropropanoate is CC(F)C(=O)OCC(C)(C)CNS(=O)(=O)C(F)(F)F.
What is the InChIKey of [2,2-dimethyl-3-(trifluoromethylsulfonylamino)propyl] 2-fluoropropanoate?
The InChIKey is GWJZXKABTKMDQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F4NO4S/c1-6(10)7(15)18-5-8(2,3)4-14-19(16,17)9(11,12)13/h6,14H,4-5H2,1-3H3.
What are the key properties of [2,2-dimethyl-3-(trifluoromethylsulfonylamino)propyl] 2-fluoropropanoate?
[2,2-dimethyl-3-(trifluoromethylsulfonylamino)propyl] 2-fluoropropanoate has a molecular weight of 309.28 g/mol, XLogP of 1.35, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-dimethyl-3-(trifluoromethylsulfonylamino)propyl] 2-fluoropropanoate is sourced from PubChem (CID 163599535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).