5-(1,1,2,2,2-pentafluoroethyl)-1-(2-propoxyphenyl)tetrazole

C12H11F5N4O — CID 87633879

IUPAC5-(1,1,2,2,2-pentafluoroethyl)-1-(2-propoxyphenyl)tetrazole
SMILESCCCOc1ccccc1-n1nnnc1C(F)(F)C(F)(F)F
InChIInChI=1S/C12H11F5N4O/c1-2-7-22-9-6-4-3-5-8(9)21-10(18-19-20-21)11(13,14)12(15,16)17/h3-6H,2,7H2,1H3
InChIKeySMTJGGUKUNUBMY-UHFFFAOYSA-N
MW322.24 g/mol
LogP3.11
Rot. Bonds5

About 5-(1,1,2,2,2-pentafluoroethyl)-1-(2-propoxyphenyl)tetrazole

5-(1,1,2,2,2-pentafluoroethyl)-1-(2-propoxyphenyl)tetrazole (PubChem CID 87633879) has the molecular formula C12H11F5N4O and a molecular weight of 322.24 g/mol. Its IUPAC name is 5-(1,1,2,2,2-pentafluoroethyl)-1-(2-propoxyphenyl)tetrazole.

Molecular Properties

Compound Name5-(1,1,2,2,2-pentafluoroethyl)-1-(2-propoxyphenyl)tetrazole
PubChem CID87633879
Molecular FormulaC12H11F5N4O
Molecular Weight322.24 g/mol
Exact Mass322.09
IUPAC Name5-(1,1,2,2,2-pentafluoroethyl)-1-(2-propoxyphenyl)tetrazole
SMILESCCCOc1ccccc1-n1nnnc1C(F)(F)C(F)(F)F
InChIInChI=1S/C12H11F5N4O/c1-2-7-22-9-6-4-3-5-8(9)21-10(18-19-20-21)11(13,14)12(15,16)17/h3-6H,2,7H2,1H3
InChIKeySMTJGGUKUNUBMY-UHFFFAOYSA-N
XLogP3.11
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.24
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 5-(1,1,2,2,2-pentafluoroethyl)-1-(2-propoxyphenyl)tetrazole?
The IUPAC name of 5-(1,1,2,2,2-pentafluoroethyl)-1-(2-propoxyphenyl)tetrazole (CID 87633879) is 5-(1,1,2,2,2-pentafluoroethyl)-1-(2-propoxyphenyl)tetrazole.
What is the SMILES notation for 5-(1,1,2,2,2-pentafluoroethyl)-1-(2-propoxyphenyl)tetrazole?
The canonical SMILES for 5-(1,1,2,2,2-pentafluoroethyl)-1-(2-propoxyphenyl)tetrazole is CCCOc1ccccc1-n1nnnc1C(F)(F)C(F)(F)F.
What is the InChIKey of 5-(1,1,2,2,2-pentafluoroethyl)-1-(2-propoxyphenyl)tetrazole?
The InChIKey is SMTJGGUKUNUBMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F5N4O/c1-2-7-22-9-6-4-3-5-8(9)21-10(18-19-20-21)11(13,14)12(15,16)17/h3-6H,2,7H2,1H3.
What are the key properties of 5-(1,1,2,2,2-pentafluoroethyl)-1-(2-propoxyphenyl)tetrazole?
5-(1,1,2,2,2-pentafluoroethyl)-1-(2-propoxyphenyl)tetrazole has a molecular weight of 322.24 g/mol, XLogP of 3.11, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,1,2,2,2-pentafluoroethyl)-1-(2-propoxyphenyl)tetrazole is sourced from PubChem (CID 87633879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).