methyl 3-[trifluoromethyl(trifluoromethylsulfonyl)amino]propanoate

C6H7F6NO4S — CID 175011252

IUPACmethyl 3-[trifluoromethyl(trifluoromethylsulfonyl)amino]propanoate
SMILESCOC(=O)CCN(C(F)(F)F)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C6H7F6NO4S/c1-17-4(14)2-3-13(5(7,8)9)18(15,16)6(10,11)12/h2-3H2,1H3
InChIKeyXQLHYFAADVOJIZ-UHFFFAOYSA-N
MW303.18 g/mol
LogP1.22
Rot. Bonds4

About methyl 3-[trifluoromethyl(trifluoromethylsulfonyl)amino]propanoate

methyl 3-[trifluoromethyl(trifluoromethylsulfonyl)amino]propanoate (PubChem CID 175011252) has the molecular formula C6H7F6NO4S and a molecular weight of 303.18 g/mol. Its IUPAC name is methyl 3-[trifluoromethyl(trifluoromethylsulfonyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[trifluoromethyl(trifluoromethylsulfonyl)amino]propanoate
PubChem CID175011252
Molecular FormulaC6H7F6NO4S
Molecular Weight303.18 g/mol
Exact Mass303.00
IUPAC Namemethyl 3-[trifluoromethyl(trifluoromethylsulfonyl)amino]propanoate
SMILESCOC(=O)CCN(C(F)(F)F)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C6H7F6NO4S/c1-17-4(14)2-3-13(5(7,8)9)18(15,16)6(10,11)12/h2-3H2,1H3
InChIKeyXQLHYFAADVOJIZ-UHFFFAOYSA-N
XLogP1.22
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.18
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[trifluoromethyl(trifluoromethylsulfonyl)amino]propanoate?
The IUPAC name of methyl 3-[trifluoromethyl(trifluoromethylsulfonyl)amino]propanoate (CID 175011252) is methyl 3-[trifluoromethyl(trifluoromethylsulfonyl)amino]propanoate.
What is the SMILES notation for methyl 3-[trifluoromethyl(trifluoromethylsulfonyl)amino]propanoate?
The canonical SMILES for methyl 3-[trifluoromethyl(trifluoromethylsulfonyl)amino]propanoate is COC(=O)CCN(C(F)(F)F)S(=O)(=O)C(F)(F)F.
What is the InChIKey of methyl 3-[trifluoromethyl(trifluoromethylsulfonyl)amino]propanoate?
The InChIKey is XQLHYFAADVOJIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7F6NO4S/c1-17-4(14)2-3-13(5(7,8)9)18(15,16)6(10,11)12/h2-3H2,1H3.
What are the key properties of methyl 3-[trifluoromethyl(trifluoromethylsulfonyl)amino]propanoate?
methyl 3-[trifluoromethyl(trifluoromethylsulfonyl)amino]propanoate has a molecular weight of 303.18 g/mol, XLogP of 1.22, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[trifluoromethyl(trifluoromethylsulfonyl)amino]propanoate is sourced from PubChem (CID 175011252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).