2-[[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(2-fluoroethoxy)ethoxy]ethoxy]carbonylamino]ethyl 2-methylprop-2-enoate

C13H16F7NO6 — CID 58625651

IUPAC2-[[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(2-fluoroethoxy)ethoxy]ethoxy]carbonylamino]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCNC(=O)OCC(F)(F)OC(F)(F)C(F)(F)OCCF
InChIInChI=1S/C13H16F7NO6/c1-8(2)9(22)24-6-4-21-10(23)25-7-11(15,16)27-13(19,20)12(17,18)26-5-3-14/h1,3-7H2,2H3,(H,21,23)
InChIKeyXPBUWLVMAXSTGS-UHFFFAOYSA-N
MW415.26 g/mol
LogP2.61
Rot. Bonds12

About 2-[[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(2-fluoroethoxy)ethoxy]ethoxy]carbonylamino]ethyl 2-methylprop-2-enoate

2-[[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(2-fluoroethoxy)ethoxy]ethoxy]carbonylamino]ethyl 2-methylprop-2-enoate (PubChem CID 58625651) has the molecular formula C13H16F7NO6 and a molecular weight of 415.26 g/mol. Its IUPAC name is 2-[[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(2-fluoroethoxy)ethoxy]ethoxy]carbonylamino]ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(2-fluoroethoxy)ethoxy]ethoxy]carbonylamino]ethyl 2-methylprop-2-enoate
PubChem CID58625651
Molecular FormulaC13H16F7NO6
Molecular Weight415.26 g/mol
Exact Mass415.09
IUPAC Name2-[[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(2-fluoroethoxy)ethoxy]ethoxy]carbonylamino]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCNC(=O)OCC(F)(F)OC(F)(F)C(F)(F)OCCF
InChIInChI=1S/C13H16F7NO6/c1-8(2)9(22)24-6-4-21-10(23)25-7-11(15,16)27-13(19,20)12(17,18)26-5-3-14/h1,3-7H2,2H3,(H,21,23)
InChIKeyXPBUWLVMAXSTGS-UHFFFAOYSA-N
XLogP2.61
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.26
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(2-fluoroethoxy)ethoxy]ethoxy]carbonylamino]ethyl 2-methylprop-2-enoate?
The IUPAC name of 2-[[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(2-fluoroethoxy)ethoxy]ethoxy]carbonylamino]ethyl 2-methylprop-2-enoate (CID 58625651) is 2-[[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(2-fluoroethoxy)ethoxy]ethoxy]carbonylamino]ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-[[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(2-fluoroethoxy)ethoxy]ethoxy]carbonylamino]ethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-[[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(2-fluoroethoxy)ethoxy]ethoxy]carbonylamino]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCNC(=O)OCC(F)(F)OC(F)(F)C(F)(F)OCCF.
What is the InChIKey of 2-[[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(2-fluoroethoxy)ethoxy]ethoxy]carbonylamino]ethyl 2-methylprop-2-enoate?
The InChIKey is XPBUWLVMAXSTGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F7NO6/c1-8(2)9(22)24-6-4-21-10(23)25-7-11(15,16)27-13(19,20)12(17,18)26-5-3-14/h1,3-7H2,2H3,(H,21,23).
What are the key properties of 2-[[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(2-fluoroethoxy)ethoxy]ethoxy]carbonylamino]ethyl 2-methylprop-2-enoate?
2-[[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(2-fluoroethoxy)ethoxy]ethoxy]carbonylamino]ethyl 2-methylprop-2-enoate has a molecular weight of 415.26 g/mol, XLogP of 2.61, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(2-fluoroethoxy)ethoxy]ethoxy]carbonylamino]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 58625651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).