ethyl 5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-2H-triazole-4-carboxylate

C12H6F15N3O2 — CID 24874332

IUPACethyl 5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H6F15N3O2/c1-2-32-5(31)3-4(29-30-28-3)6(13,14)7(15,16)8(17,18)9(19,20)10(21,22)11(23,24)12(25,26)27/h2H2,1H3,(H,28,29,30)
InChIKeyIPARWMTVNOBFKZ-UHFFFAOYSA-N
MW509.17 g/mol
LogP4.81
Rot. Bonds8

About ethyl 5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-2H-triazole-4-carboxylate

ethyl 5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-2H-triazole-4-carboxylate (PubChem CID 24874332) has the molecular formula C12H6F15N3O2 and a molecular weight of 509.17 g/mol. Its IUPAC name is ethyl 5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-2H-triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-2H-triazole-4-carboxylate
PubChem CID24874332
Molecular FormulaC12H6F15N3O2
Molecular Weight509.17 g/mol
Exact Mass509.02
IUPAC Nameethyl 5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H6F15N3O2/c1-2-32-5(31)3-4(29-30-28-3)6(13,14)7(15,16)8(17,18)9(19,20)10(21,22)11(23,24)12(25,26)27/h2H2,1H3,(H,28,29,30)
InChIKeyIPARWMTVNOBFKZ-UHFFFAOYSA-N
XLogP4.81
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.17
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-2H-triazole-4-carboxylate?
The IUPAC name of ethyl 5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-2H-triazole-4-carboxylate (CID 24874332) is ethyl 5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-2H-triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-2H-triazole-4-carboxylate?
The canonical SMILES for ethyl 5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-2H-triazole-4-carboxylate is CCOC(=O)c1n[nH]nc1C(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 ethyl 5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-2H-triazole-4-carboxylate?
The InChIKey is IPARWMTVNOBFKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6F15N3O2/c1-2-32-5(31)3-4(29-30-28-3)6(13,14)7(15,16)8(17,18)9(19,20)10(21,22)11(23,24)12(25,26)27/h2H2,1H3,(H,28,29,30).
What are the key properties of ethyl 5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-2H-triazole-4-carboxylate?
ethyl 5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-2H-triazole-4-carboxylate has a molecular weight of 509.17 g/mol, XLogP of 4.81, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-2H-triazole-4-carboxylate is sourced from PubChem (CID 24874332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).