1-(2-ethoxyphenyl)-5-(1,1,2,2,2-pentafluoroethyl)tetrazole;5-(1,1,2,2,2-pentafluoroethyl)-1-(2-propan-2-yloxyphenyl)tetrazole;5-(1,1,2,2,2-pentafluoroethyl)-1-(2-propoxyphenyl)tetrazole

C35H31F15N12O3 — CID 87932242

IUPAC1-(2-ethoxyphenyl)-5-(1,1,2,2,2-pentafluoroethyl)tetrazole;5-(1,1,2,2,2-pentafluoroethyl)-1-(2-propan-2-yloxyphenyl)tetrazole;5-(1,1,2,2,2-pentafluoroethyl)-1-(2-propoxyphenyl)tetrazole
SMILESCC(C)Oc1ccccc1-n1nnnc1C(F)(F)C(F)(F)F.CCCOc1ccccc1-n1nnnc1C(F)(F)C(F)(F)F.CCOc1ccccc1-n1nnnc1C(F)(F)C(F)(F)F
InChIInChI=1S/2C12H11F5N4O.C11H9F5N4O/c1-7(2)22-9-6-4-3-5-8(9)21-10(18-19-20-21)11(13,14)12(15,16)17;1-2-7-22-9-6-4-3-5-8(9)21-10(18-19-20-21)11(13,14)12(15,16)17;1-2-21-8-6-4-3-5-7(8)20-9(17-18-19-20)10(12,13)11(14,15)16/h3-7H,1-2H3;3-6H,2,7H2,1H3;3-6H,2H2,1H3
InChIKeyPGTTZFYMPCCLBW-UHFFFAOYSA-N
MW952.68 g/mol
LogP8.92
Rot. Bonds13

About 1-(2-ethoxyphenyl)-5-(1,1,2,2,2-pentafluoroethyl)tetrazole;5-(1,1,2,2,2-pentafluoroethyl)-1-(2-propan-2-yloxyphenyl)tetrazole;5-(1,1,2,2,2-pentafluoroethyl)-1-(2-propoxyphenyl)tetrazole

1-(2-ethoxyphenyl)-5-(1,1,2,2,2-pentafluoroethyl)tetrazole;5-(1,1,2,2,2-pentafluoroethyl)-1-(2-propan-2-yloxyphenyl)tetrazole;5-(1,1,2,2,2-pentafluoroethyl)-1-(2-propoxyphenyl)tetrazole (PubChem CID 87932242) has the molecular formula C35H31F15N12O3 and a molecular weight of 952.68 g/mol. Its IUPAC name is 1-(2-ethoxyphenyl)-5-(1,1,2,2,2-pentafluoroethyl)tetrazole;5-(1,1,2,2,2-pentafluoroethyl)-1-(2-propan-2-yloxyphenyl)tetrazole;5-(1,1,2,2,2-pentafluoroethyl)-1-(2-propoxyphenyl)tetrazole.

Molecular Properties

Compound Name1-(2-ethoxyphenyl)-5-(1,1,2,2,2-pentafluoroethyl)tetrazole;5-(1,1,2,2,2-pentafluoroethyl)-1-(2-propan-2-yloxyphenyl)tetrazole;5-(1,1,2,2,2-pentafluoroethyl)-1-(2-propoxyphenyl)tetrazole
PubChem CID87932242
Molecular FormulaC35H31F15N12O3
Molecular Weight952.68 g/mol
Exact Mass952.24
IUPAC Name1-(2-ethoxyphenyl)-5-(1,1,2,2,2-pentafluoroethyl)tetrazole;5-(1,1,2,2,2-pentafluoroethyl)-1-(2-propan-2-yloxyphenyl)tetrazole;5-(1,1,2,2,2-pentafluoroethyl)-1-(2-propoxyphenyl)tetrazole
SMILESCC(C)Oc1ccccc1-n1nnnc1C(F)(F)C(F)(F)F.CCCOc1ccccc1-n1nnnc1C(F)(F)C(F)(F)F.CCOc1ccccc1-n1nnnc1C(F)(F)C(F)(F)F
InChIInChI=1S/2C12H11F5N4O.C11H9F5N4O/c1-7(2)22-9-6-4-3-5-8(9)21-10(18-19-20-21)11(13,14)12(15,16)17;1-2-7-22-9-6-4-3-5-8(9)21-10(18-19-20-21)11(13,14)12(15,16)17;1-2-21-8-6-4-3-5-7(8)20-9(17-18-19-20)10(12,13)11(14,15)16/h3-7H,1-2H3;3-6H,2,7H2,1H3;3-6H,2H2,1H3
InChIKeyPGTTZFYMPCCLBW-UHFFFAOYSA-N
XLogP8.92
TPSA158.49 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds13
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500952.68
LogP ≤ 58.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 1-(2-ethoxyphenyl)-5-(1,1,2,2,2-pentafluoroethyl)tetrazole;5-(1,1,2,2,2-pentafluoroethyl)-1-(2-propan-2-yloxyphenyl)tetrazole;5-(1,1,2,2,2-pentafluoroethyl)-1-(2-propoxyphenyl)tetrazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(2-ethoxyphenyl)-5-(1,1,2,2,2-pentafluoroethyl)tetrazole;5-(1,1,2,2,2-pentafluoroethyl)-1-(2-propan-2-yloxyphenyl)tetrazole;5-(1,1,2,2,2-pentafluoroethyl)-1-(2-propoxyphenyl)tetrazole?
The IUPAC name of 1-(2-ethoxyphenyl)-5-(1,1,2,2,2-pentafluoroethyl)tetrazole;5-(1,1,2,2,2-pentafluoroethyl)-1-(2-propan-2-yloxyphenyl)tetrazole;5-(1,1,2,2,2-pentafluoroethyl)-1-(2-propoxyphenyl)tetrazole (CID 87932242) is 1-(2-ethoxyphenyl)-5-(1,1,2,2,2-pentafluoroethyl)tetrazole;5-(1,1,2,2,2-pentafluoroethyl)-1-(2-propan-2-yloxyphenyl)tetrazole;5-(1,1,2,2,2-pentafluoroethyl)-1-(2-propoxyphenyl)tetrazole.
What is the SMILES notation for 1-(2-ethoxyphenyl)-5-(1,1,2,2,2-pentafluoroethyl)tetrazole;5-(1,1,2,2,2-pentafluoroethyl)-1-(2-propan-2-yloxyphenyl)tetrazole;5-(1,1,2,2,2-pentafluoroethyl)-1-(2-propoxyphenyl)tetrazole?
The canonical SMILES for 1-(2-ethoxyphenyl)-5-(1,1,2,2,2-pentafluoroethyl)tetrazole;5-(1,1,2,2,2-pentafluoroethyl)-1-(2-propan-2-yloxyphenyl)tetrazole;5-(1,1,2,2,2-pentafluoroethyl)-1-(2-propoxyphenyl)tetrazole is CC(C)Oc1ccccc1-n1nnnc1C(F)(F)C(F)(F)F.CCCOc1ccccc1-n1nnnc1C(F)(F)C(F)(F)F.CCOc1ccccc1-n1nnnc1C(F)(F)C(F)(F)F.
What is the InChIKey of 1-(2-ethoxyphenyl)-5-(1,1,2,2,2-pentafluoroethyl)tetrazole;5-(1,1,2,2,2-pentafluoroethyl)-1-(2-propan-2-yloxyphenyl)tetrazole;5-(1,1,2,2,2-pentafluoroethyl)-1-(2-propoxyphenyl)tetrazole?
The InChIKey is PGTTZFYMPCCLBW-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H11F5N4O.C11H9F5N4O/c1-7(2)22-9-6-4-3-5-8(9)21-10(18-19-20-21)11(13,14)12(15,16)17;1-2-7-22-9-6-4-3-5-8(9)21-10(18-19-20-21)11(13,14)12(15,16)17;1-2-21-8-6-4-3-5-7(8)20-9(17-18-19-20)10(12,13)11(14,15)16/h3-7H,1-2H3;3-6H,2,7H2,1H3;3-6H,2H2,1H3.
What are the key properties of 1-(2-ethoxyphenyl)-5-(1,1,2,2,2-pentafluoroethyl)tetrazole;5-(1,1,2,2,2-pentafluoroethyl)-1-(2-propan-2-yloxyphenyl)tetrazole;5-(1,1,2,2,2-pentafluoroethyl)-1-(2-propoxyphenyl)tetrazole?
1-(2-ethoxyphenyl)-5-(1,1,2,2,2-pentafluoroethyl)tetrazole;5-(1,1,2,2,2-pentafluoroethyl)-1-(2-propan-2-yloxyphenyl)tetrazole;5-(1,1,2,2,2-pentafluoroethyl)-1-(2-propoxyphenyl)tetrazole has a molecular weight of 952.68 g/mol, XLogP of 8.92, 13 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethoxyphenyl)-5-(1,1,2,2,2-pentafluoroethyl)tetrazole;5-(1,1,2,2,2-pentafluoroethyl)-1-(2-propan-2-yloxyphenyl)tetrazole;5-(1,1,2,2,2-pentafluoroethyl)-1-(2-propoxyphenyl)tetrazole is sourced from PubChem (CID 87932242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).