1-(3-fluorobutyl)tetrazole-5-carbaldehyde

C6H9FN4O — CID 84654320

IUPAC1-(3-fluorobutyl)tetrazole-5-carbaldehyde
SMILESCC(F)CCn1nnnc1C=O
InChIInChI=1S/C6H9FN4O/c1-5(7)2-3-11-6(4-12)8-9-10-11/h4-5H,2-3H2,1H3
InChIKeyOINRUBKJKKOGKU-UHFFFAOYSA-N
MW172.16 g/mol
LogP0.23
Rot. Bonds4

About 1-(3-fluorobutyl)tetrazole-5-carbaldehyde

1-(3-fluorobutyl)tetrazole-5-carbaldehyde (PubChem CID 84654320) has the molecular formula C6H9FN4O and a molecular weight of 172.16 g/mol. Its IUPAC name is 1-(3-fluorobutyl)tetrazole-5-carbaldehyde.

Molecular Properties

Compound Name1-(3-fluorobutyl)tetrazole-5-carbaldehyde
PubChem CID84654320
Molecular FormulaC6H9FN4O
Molecular Weight172.16 g/mol
Exact Mass172.08
IUPAC Name1-(3-fluorobutyl)tetrazole-5-carbaldehyde
SMILESCC(F)CCn1nnnc1C=O
InChIInChI=1S/C6H9FN4O/c1-5(7)2-3-11-6(4-12)8-9-10-11/h4-5H,2-3H2,1H3
InChIKeyOINRUBKJKKOGKU-UHFFFAOYSA-N
XLogP0.23
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.16
LogP ≤ 50.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-fluorobutyl)tetrazole-5-carbaldehyde?
The IUPAC name of 1-(3-fluorobutyl)tetrazole-5-carbaldehyde (CID 84654320) is 1-(3-fluorobutyl)tetrazole-5-carbaldehyde.
What is the SMILES notation for 1-(3-fluorobutyl)tetrazole-5-carbaldehyde?
The canonical SMILES for 1-(3-fluorobutyl)tetrazole-5-carbaldehyde is CC(F)CCn1nnnc1C=O.
What is the InChIKey of 1-(3-fluorobutyl)tetrazole-5-carbaldehyde?
The InChIKey is OINRUBKJKKOGKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9FN4O/c1-5(7)2-3-11-6(4-12)8-9-10-11/h4-5H,2-3H2,1H3.
What are the key properties of 1-(3-fluorobutyl)tetrazole-5-carbaldehyde?
1-(3-fluorobutyl)tetrazole-5-carbaldehyde has a molecular weight of 172.16 g/mol, XLogP of 0.23, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorobutyl)tetrazole-5-carbaldehyde is sourced from PubChem (CID 84654320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).