2-(2,2,3,4,4,4-hexafluorobutoxycarbonylamino)ethyl 2-methylprop-2-enoate

C11H13F6NO4 — CID 15724801

IUPAC2-(2,2,3,4,4,4-hexafluorobutoxycarbonylamino)ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCNC(=O)OCC(F)(F)C(F)C(F)(F)F
InChIInChI=1S/C11H13F6NO4/c1-6(2)7(19)21-4-3-18-9(20)22-5-10(13,14)8(12)11(15,16)17/h8H,1,3-5H2,2H3,(H,18,20)
InChIKeyMBSJTWIJLCSWTD-UHFFFAOYSA-N
MW337.22 g/mol
LogP2.37
Rot. Bonds7

About 2-(2,2,3,4,4,4-hexafluorobutoxycarbonylamino)ethyl 2-methylprop-2-enoate

2-(2,2,3,4,4,4-hexafluorobutoxycarbonylamino)ethyl 2-methylprop-2-enoate (PubChem CID 15724801) has the molecular formula C11H13F6NO4 and a molecular weight of 337.22 g/mol. Its IUPAC name is 2-(2,2,3,4,4,4-hexafluorobutoxycarbonylamino)ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-(2,2,3,4,4,4-hexafluorobutoxycarbonylamino)ethyl 2-methylprop-2-enoate
PubChem CID15724801
Molecular FormulaC11H13F6NO4
Molecular Weight337.22 g/mol
Exact Mass337.07
IUPAC Name2-(2,2,3,4,4,4-hexafluorobutoxycarbonylamino)ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCNC(=O)OCC(F)(F)C(F)C(F)(F)F
InChIInChI=1S/C11H13F6NO4/c1-6(2)7(19)21-4-3-18-9(20)22-5-10(13,14)8(12)11(15,16)17/h8H,1,3-5H2,2H3,(H,18,20)
InChIKeyMBSJTWIJLCSWTD-UHFFFAOYSA-N
XLogP2.37
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.22
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2,3,4,4,4-hexafluorobutoxycarbonylamino)ethyl 2-methylprop-2-enoate?
The IUPAC name of 2-(2,2,3,4,4,4-hexafluorobutoxycarbonylamino)ethyl 2-methylprop-2-enoate (CID 15724801) is 2-(2,2,3,4,4,4-hexafluorobutoxycarbonylamino)ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-(2,2,3,4,4,4-hexafluorobutoxycarbonylamino)ethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-(2,2,3,4,4,4-hexafluorobutoxycarbonylamino)ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCNC(=O)OCC(F)(F)C(F)C(F)(F)F.
What is the InChIKey of 2-(2,2,3,4,4,4-hexafluorobutoxycarbonylamino)ethyl 2-methylprop-2-enoate?
The InChIKey is MBSJTWIJLCSWTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F6NO4/c1-6(2)7(19)21-4-3-18-9(20)22-5-10(13,14)8(12)11(15,16)17/h8H,1,3-5H2,2H3,(H,18,20).
What are the key properties of 2-(2,2,3,4,4,4-hexafluorobutoxycarbonylamino)ethyl 2-methylprop-2-enoate?
2-(2,2,3,4,4,4-hexafluorobutoxycarbonylamino)ethyl 2-methylprop-2-enoate has a molecular weight of 337.22 g/mol, XLogP of 2.37, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2,3,4,4,4-hexafluorobutoxycarbonylamino)ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 15724801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).