1-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononylamino)ethyl 2-methylprop-2-enoate

C15H12F17NO2 — CID 87479895

IUPAC1-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononylamino)ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)NCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C15H12F17NO2/c1-5(2)7(34)35-6(3)33-4-8(16,17)9(18,19)10(20,21)11(22,23)12(24,25)13(26,27)14(28,29)15(30,31)32/h6,33H,1,4H2,2-3H3
InChIKeyUONZFEDNUIIRHY-UHFFFAOYSA-N
MW561.23 g/mol
LogP6.05
Rot. Bonds11

About 1-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononylamino)ethyl 2-methylprop-2-enoate

1-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononylamino)ethyl 2-methylprop-2-enoate (PubChem CID 87479895) has the molecular formula C15H12F17NO2 and a molecular weight of 561.23 g/mol. Its IUPAC name is 1-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononylamino)ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name1-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononylamino)ethyl 2-methylprop-2-enoate
PubChem CID87479895
Molecular FormulaC15H12F17NO2
Molecular Weight561.23 g/mol
Exact Mass561.06
IUPAC Name1-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononylamino)ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)NCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C15H12F17NO2/c1-5(2)7(34)35-6(3)33-4-8(16,17)9(18,19)10(20,21)11(22,23)12(24,25)13(26,27)14(28,29)15(30,31)32/h6,33H,1,4H2,2-3H3
InChIKeyUONZFEDNUIIRHY-UHFFFAOYSA-N
XLogP6.05
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.23
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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 1-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononylamino)ethyl 2-methylprop-2-enoate?
The IUPAC name of 1-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononylamino)ethyl 2-methylprop-2-enoate (CID 87479895) is 1-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononylamino)ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 1-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononylamino)ethyl 2-methylprop-2-enoate?
The canonical SMILES for 1-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononylamino)ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OC(C)NCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononylamino)ethyl 2-methylprop-2-enoate?
The InChIKey is UONZFEDNUIIRHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F17NO2/c1-5(2)7(34)35-6(3)33-4-8(16,17)9(18,19)10(20,21)11(22,23)12(24,25)13(26,27)14(28,29)15(30,31)32/h6,33H,1,4H2,2-3H3.
What are the key properties of 1-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononylamino)ethyl 2-methylprop-2-enoate?
1-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononylamino)ethyl 2-methylprop-2-enoate has a molecular weight of 561.23 g/mol, XLogP of 6.05, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononylamino)ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 87479895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).