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

C9H13F5N4 — CID 87665284

IUPAC5-hexyl-1-(1,1,2,2,2-pentafluoroethyl)tetrazole
SMILESCCCCCCc1nnnn1C(F)(F)C(F)(F)F
InChIInChI=1S/C9H13F5N4/c1-2-3-4-5-6-7-15-16-17-18(7)9(13,14)8(10,11)12/h2-6H2,1H3
InChIKeyZJJSRCITZFBEEP-UHFFFAOYSA-N
MW272.22 g/mol
LogP2.91
Rot. Bonds6

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

5-hexyl-1-(1,1,2,2,2-pentafluoroethyl)tetrazole (PubChem CID 87665284) has the molecular formula C9H13F5N4 and a molecular weight of 272.22 g/mol. Its IUPAC name is 5-hexyl-1-(1,1,2,2,2-pentafluoroethyl)tetrazole.

Molecular Properties

Compound Name5-hexyl-1-(1,1,2,2,2-pentafluoroethyl)tetrazole
PubChem CID87665284
Molecular FormulaC9H13F5N4
Molecular Weight272.22 g/mol
Exact Mass272.11
IUPAC Name5-hexyl-1-(1,1,2,2,2-pentafluoroethyl)tetrazole
SMILESCCCCCCc1nnnn1C(F)(F)C(F)(F)F
InChIInChI=1S/C9H13F5N4/c1-2-3-4-5-6-7-15-16-17-18(7)9(13,14)8(10,11)12/h2-6H2,1H3
InChIKeyZJJSRCITZFBEEP-UHFFFAOYSA-N
XLogP2.91
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.22
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-hexyl-1-(1,1,2,2,2-pentafluoroethyl)tetrazole?
The IUPAC name of 5-hexyl-1-(1,1,2,2,2-pentafluoroethyl)tetrazole (CID 87665284) is 5-hexyl-1-(1,1,2,2,2-pentafluoroethyl)tetrazole.
What is the SMILES notation for 5-hexyl-1-(1,1,2,2,2-pentafluoroethyl)tetrazole?
The canonical SMILES for 5-hexyl-1-(1,1,2,2,2-pentafluoroethyl)tetrazole is CCCCCCc1nnnn1C(F)(F)C(F)(F)F.
What is the InChIKey of 5-hexyl-1-(1,1,2,2,2-pentafluoroethyl)tetrazole?
The InChIKey is ZJJSRCITZFBEEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F5N4/c1-2-3-4-5-6-7-15-16-17-18(7)9(13,14)8(10,11)12/h2-6H2,1H3.
What are the key properties of 5-hexyl-1-(1,1,2,2,2-pentafluoroethyl)tetrazole?
5-hexyl-1-(1,1,2,2,2-pentafluoroethyl)tetrazole has a molecular weight of 272.22 g/mol, XLogP of 2.91, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hexyl-1-(1,1,2,2,2-pentafluoroethyl)tetrazole is sourced from PubChem (CID 87665284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).