1-(trifluoromethylsulfonylamino)butan-2-yl 2-fluoropropanoate

C8H13F4NO4S — CID 90142806

IUPAC1-(trifluoromethylsulfonylamino)butan-2-yl 2-fluoropropanoate
SMILESCCC(CNS(=O)(=O)C(F)(F)F)OC(=O)C(C)F
InChIInChI=1S/C8H13F4NO4S/c1-3-6(17-7(14)5(2)9)4-13-18(15,16)8(10,11)12/h5-6,13H,3-4H2,1-2H3
InChIKeyPCDDWYPKMYTPSK-UHFFFAOYSA-N
MW295.25 g/mol
LogP1.11
Rot. Bonds6

About 1-(trifluoromethylsulfonylamino)butan-2-yl 2-fluoropropanoate

1-(trifluoromethylsulfonylamino)butan-2-yl 2-fluoropropanoate (PubChem CID 90142806) has the molecular formula C8H13F4NO4S and a molecular weight of 295.25 g/mol. Its IUPAC name is 1-(trifluoromethylsulfonylamino)butan-2-yl 2-fluoropropanoate.

Molecular Properties

Compound Name1-(trifluoromethylsulfonylamino)butan-2-yl 2-fluoropropanoate
PubChem CID90142806
Molecular FormulaC8H13F4NO4S
Molecular Weight295.25 g/mol
Exact Mass295.05
IUPAC Name1-(trifluoromethylsulfonylamino)butan-2-yl 2-fluoropropanoate
SMILESCCC(CNS(=O)(=O)C(F)(F)F)OC(=O)C(C)F
InChIInChI=1S/C8H13F4NO4S/c1-3-6(17-7(14)5(2)9)4-13-18(15,16)8(10,11)12/h5-6,13H,3-4H2,1-2H3
InChIKeyPCDDWYPKMYTPSK-UHFFFAOYSA-N
XLogP1.11
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.25
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(trifluoromethylsulfonylamino)butan-2-yl 2-fluoropropanoate?
The IUPAC name of 1-(trifluoromethylsulfonylamino)butan-2-yl 2-fluoropropanoate (CID 90142806) is 1-(trifluoromethylsulfonylamino)butan-2-yl 2-fluoropropanoate.
What is the SMILES notation for 1-(trifluoromethylsulfonylamino)butan-2-yl 2-fluoropropanoate?
The canonical SMILES for 1-(trifluoromethylsulfonylamino)butan-2-yl 2-fluoropropanoate is CCC(CNS(=O)(=O)C(F)(F)F)OC(=O)C(C)F.
What is the InChIKey of 1-(trifluoromethylsulfonylamino)butan-2-yl 2-fluoropropanoate?
The InChIKey is PCDDWYPKMYTPSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F4NO4S/c1-3-6(17-7(14)5(2)9)4-13-18(15,16)8(10,11)12/h5-6,13H,3-4H2,1-2H3.
What are the key properties of 1-(trifluoromethylsulfonylamino)butan-2-yl 2-fluoropropanoate?
1-(trifluoromethylsulfonylamino)butan-2-yl 2-fluoropropanoate has a molecular weight of 295.25 g/mol, XLogP of 1.11, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(trifluoromethylsulfonylamino)butan-2-yl 2-fluoropropanoate is sourced from PubChem (CID 90142806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).