5-tert-butyl-2-(1,1,2,2,2-pentafluoroethyl)tetrazole

C7H9F5N4 — CID 87665034

IUPAC5-tert-butyl-2-(1,1,2,2,2-pentafluoroethyl)tetrazole
SMILESCC(C)(C)c1nnn(C(F)(F)C(F)(F)F)n1
InChIInChI=1S/C7H9F5N4/c1-5(2,3)4-13-15-16(14-4)7(11,12)6(8,9)10/h1-3H3
InChIKeyCWQWIXGGCMNBDA-UHFFFAOYSA-N
MW244.17 g/mol
LogP2.08
Rot. Bonds1

About 5-tert-butyl-2-(1,1,2,2,2-pentafluoroethyl)tetrazole

5-tert-butyl-2-(1,1,2,2,2-pentafluoroethyl)tetrazole (PubChem CID 87665034) has the molecular formula C7H9F5N4 and a molecular weight of 244.17 g/mol. Its IUPAC name is 5-tert-butyl-2-(1,1,2,2,2-pentafluoroethyl)tetrazole.

Molecular Properties

Compound Name5-tert-butyl-2-(1,1,2,2,2-pentafluoroethyl)tetrazole
PubChem CID87665034
Molecular FormulaC7H9F5N4
Molecular Weight244.17 g/mol
Exact Mass244.07
IUPAC Name5-tert-butyl-2-(1,1,2,2,2-pentafluoroethyl)tetrazole
SMILESCC(C)(C)c1nnn(C(F)(F)C(F)(F)F)n1
InChIInChI=1S/C7H9F5N4/c1-5(2,3)4-13-15-16(14-4)7(11,12)6(8,9)10/h1-3H3
InChIKeyCWQWIXGGCMNBDA-UHFFFAOYSA-N
XLogP2.08
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.17
LogP ≤ 52.08
H-Bond Donors ≤ 50
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 5-tert-butyl-2-(1,1,2,2,2-pentafluoroethyl)tetrazole?
The IUPAC name of 5-tert-butyl-2-(1,1,2,2,2-pentafluoroethyl)tetrazole (CID 87665034) is 5-tert-butyl-2-(1,1,2,2,2-pentafluoroethyl)tetrazole.
What is the SMILES notation for 5-tert-butyl-2-(1,1,2,2,2-pentafluoroethyl)tetrazole?
The canonical SMILES for 5-tert-butyl-2-(1,1,2,2,2-pentafluoroethyl)tetrazole is CC(C)(C)c1nnn(C(F)(F)C(F)(F)F)n1.
What is the InChIKey of 5-tert-butyl-2-(1,1,2,2,2-pentafluoroethyl)tetrazole?
The InChIKey is CWQWIXGGCMNBDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F5N4/c1-5(2,3)4-13-15-16(14-4)7(11,12)6(8,9)10/h1-3H3.
What are the key properties of 5-tert-butyl-2-(1,1,2,2,2-pentafluoroethyl)tetrazole?
5-tert-butyl-2-(1,1,2,2,2-pentafluoroethyl)tetrazole has a molecular weight of 244.17 g/mol, XLogP of 2.08, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2-(1,1,2,2,2-pentafluoroethyl)tetrazole is sourced from PubChem (CID 87665034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).