1-(3-chloropropyl)-6-fluorobenzotriazole

C9H9ClFN3 — CID 118386847

IUPAC1-(3-chloropropyl)-6-fluorobenzotriazole
SMILESFc1ccc2nnn(CCCCl)c2c1
InChIInChI=1S/C9H9ClFN3/c10-4-1-5-14-9-6-7(11)2-3-8(9)12-13-14/h2-3,6H,1,4-5H2
InChIKeyNIIUFRJQXGSSTB-UHFFFAOYSA-N
MW213.64 g/mol
LogP2.20
Rot. Bonds3

About 1-(3-chloropropyl)-6-fluorobenzotriazole

1-(3-chloropropyl)-6-fluorobenzotriazole (PubChem CID 118386847) has the molecular formula C9H9ClFN3 and a molecular weight of 213.64 g/mol. Its IUPAC name is 1-(3-chloropropyl)-6-fluorobenzotriazole.

Molecular Properties

Compound Name1-(3-chloropropyl)-6-fluorobenzotriazole
PubChem CID118386847
Molecular FormulaC9H9ClFN3
Molecular Weight213.64 g/mol
Exact Mass213.05
IUPAC Name1-(3-chloropropyl)-6-fluorobenzotriazole
SMILESFc1ccc2nnn(CCCCl)c2c1
InChIInChI=1S/C9H9ClFN3/c10-4-1-5-14-9-6-7(11)2-3-8(9)12-13-14/h2-3,6H,1,4-5H2
InChIKeyNIIUFRJQXGSSTB-UHFFFAOYSA-N
XLogP2.20
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.64
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloropropyl)-6-fluorobenzotriazole?
The IUPAC name of 1-(3-chloropropyl)-6-fluorobenzotriazole (CID 118386847) is 1-(3-chloropropyl)-6-fluorobenzotriazole.
What is the SMILES notation for 1-(3-chloropropyl)-6-fluorobenzotriazole?
The canonical SMILES for 1-(3-chloropropyl)-6-fluorobenzotriazole is Fc1ccc2nnn(CCCCl)c2c1.
What is the InChIKey of 1-(3-chloropropyl)-6-fluorobenzotriazole?
The InChIKey is NIIUFRJQXGSSTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClFN3/c10-4-1-5-14-9-6-7(11)2-3-8(9)12-13-14/h2-3,6H,1,4-5H2.
What are the key properties of 1-(3-chloropropyl)-6-fluorobenzotriazole?
1-(3-chloropropyl)-6-fluorobenzotriazole has a molecular weight of 213.64 g/mol, XLogP of 2.20, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloropropyl)-6-fluorobenzotriazole is sourced from PubChem (CID 118386847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).