[2,2-dimethyl-4-(trifluoromethylsulfonylamino)butyl] 2-fluoroprop-2-enoate

C10H15F4NO4S — CID 134463296

IUPAC[2,2-dimethyl-4-(trifluoromethylsulfonylamino)butyl] 2-fluoroprop-2-enoate
SMILESC=C(F)C(=O)OCC(C)(C)CCNS(=O)(=O)C(F)(F)F
InChIInChI=1S/C10H15F4NO4S/c1-7(11)8(16)19-6-9(2,3)4-5-15-20(17,18)10(12,13)14/h15H,1,4-6H2,2-3H3
InChIKeyPQGRSDVSMJTCKH-UHFFFAOYSA-N
MW321.29 g/mol
LogP1.87
Rot. Bonds7

About [2,2-dimethyl-4-(trifluoromethylsulfonylamino)butyl] 2-fluoroprop-2-enoate

[2,2-dimethyl-4-(trifluoromethylsulfonylamino)butyl] 2-fluoroprop-2-enoate (PubChem CID 134463296) has the molecular formula C10H15F4NO4S and a molecular weight of 321.29 g/mol. Its IUPAC name is [2,2-dimethyl-4-(trifluoromethylsulfonylamino)butyl] 2-fluoroprop-2-enoate.

Molecular Properties

Compound Name[2,2-dimethyl-4-(trifluoromethylsulfonylamino)butyl] 2-fluoroprop-2-enoate
PubChem CID134463296
Molecular FormulaC10H15F4NO4S
Molecular Weight321.29 g/mol
Exact Mass321.07
IUPAC Name[2,2-dimethyl-4-(trifluoromethylsulfonylamino)butyl] 2-fluoroprop-2-enoate
SMILESC=C(F)C(=O)OCC(C)(C)CCNS(=O)(=O)C(F)(F)F
InChIInChI=1S/C10H15F4NO4S/c1-7(11)8(16)19-6-9(2,3)4-5-15-20(17,18)10(12,13)14/h15H,1,4-6H2,2-3H3
InChIKeyPQGRSDVSMJTCKH-UHFFFAOYSA-N
XLogP1.87
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.29
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2,2-dimethyl-4-(trifluoromethylsulfonylamino)butyl] 2-fluoroprop-2-enoate?
The IUPAC name of [2,2-dimethyl-4-(trifluoromethylsulfonylamino)butyl] 2-fluoroprop-2-enoate (CID 134463296) is [2,2-dimethyl-4-(trifluoromethylsulfonylamino)butyl] 2-fluoroprop-2-enoate.
What is the SMILES notation for [2,2-dimethyl-4-(trifluoromethylsulfonylamino)butyl] 2-fluoroprop-2-enoate?
The canonical SMILES for [2,2-dimethyl-4-(trifluoromethylsulfonylamino)butyl] 2-fluoroprop-2-enoate is C=C(F)C(=O)OCC(C)(C)CCNS(=O)(=O)C(F)(F)F.
What is the InChIKey of [2,2-dimethyl-4-(trifluoromethylsulfonylamino)butyl] 2-fluoroprop-2-enoate?
The InChIKey is PQGRSDVSMJTCKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F4NO4S/c1-7(11)8(16)19-6-9(2,3)4-5-15-20(17,18)10(12,13)14/h15H,1,4-6H2,2-3H3.
What are the key properties of [2,2-dimethyl-4-(trifluoromethylsulfonylamino)butyl] 2-fluoroprop-2-enoate?
[2,2-dimethyl-4-(trifluoromethylsulfonylamino)butyl] 2-fluoroprop-2-enoate has a molecular weight of 321.29 g/mol, XLogP of 1.87, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-dimethyl-4-(trifluoromethylsulfonylamino)butyl] 2-fluoroprop-2-enoate is sourced from PubChem (CID 134463296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).