5-fluoro-5-hexyltetrazole

C7H13FN4 — CID 69384815

IUPAC5-fluoro-5-hexyltetrazole
SMILESCCCCCCC1(F)N=NN=N1
InChIInChI=1S/C7H13FN4/c1-2-3-4-5-6-7(8)9-11-12-10-7/h2-6H2,1H3
InChIKeySIHKISMGKPOIQH-UHFFFAOYSA-N
MW172.21 g/mol
LogP3.41
Rot. Bonds5

About 5-fluoro-5-hexyltetrazole

5-fluoro-5-hexyltetrazole (PubChem CID 69384815) has the molecular formula C7H13FN4 and a molecular weight of 172.21 g/mol. Its IUPAC name is 5-fluoro-5-hexyltetrazole.

Molecular Properties

Compound Name5-fluoro-5-hexyltetrazole
PubChem CID69384815
Molecular FormulaC7H13FN4
Molecular Weight172.21 g/mol
Exact Mass172.11
IUPAC Name5-fluoro-5-hexyltetrazole
SMILESCCCCCCC1(F)N=NN=N1
InChIInChI=1S/C7H13FN4/c1-2-3-4-5-6-7(8)9-11-12-10-7/h2-6H2,1H3
InChIKeySIHKISMGKPOIQH-UHFFFAOYSA-N
XLogP3.41
TPSA49.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.21
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-5-hexyltetrazole?
The IUPAC name of 5-fluoro-5-hexyltetrazole (CID 69384815) is 5-fluoro-5-hexyltetrazole.
What is the SMILES notation for 5-fluoro-5-hexyltetrazole?
The canonical SMILES for 5-fluoro-5-hexyltetrazole is CCCCCCC1(F)N=NN=N1.
What is the InChIKey of 5-fluoro-5-hexyltetrazole?
The InChIKey is SIHKISMGKPOIQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13FN4/c1-2-3-4-5-6-7(8)9-11-12-10-7/h2-6H2,1H3.
What are the key properties of 5-fluoro-5-hexyltetrazole?
5-fluoro-5-hexyltetrazole has a molecular weight of 172.21 g/mol, XLogP of 3.41, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-5-hexyltetrazole is sourced from PubChem (CID 69384815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).