5-fluoro-1-hexyl-4-(trichloromethyl)triazole

C9H13Cl3FN3 — CID 69386736

IUPAC5-fluoro-1-hexyl-4-(trichloromethyl)triazole
SMILESCCCCCCn1nnc(C(Cl)(Cl)Cl)c1F
InChIInChI=1S/C9H13Cl3FN3/c1-2-3-4-5-6-16-8(13)7(14-15-16)9(10,11)12/h2-6H2,1H3
InChIKeyVMBCKUUDPJEFLB-UHFFFAOYSA-N
MW288.58 g/mol
LogP3.82
Rot. Bonds5

About 5-fluoro-1-hexyl-4-(trichloromethyl)triazole

5-fluoro-1-hexyl-4-(trichloromethyl)triazole (PubChem CID 69386736) has the molecular formula C9H13Cl3FN3 and a molecular weight of 288.58 g/mol. Its IUPAC name is 5-fluoro-1-hexyl-4-(trichloromethyl)triazole.

Molecular Properties

Compound Name5-fluoro-1-hexyl-4-(trichloromethyl)triazole
PubChem CID69386736
Molecular FormulaC9H13Cl3FN3
Molecular Weight288.58 g/mol
Exact Mass287.02
IUPAC Name5-fluoro-1-hexyl-4-(trichloromethyl)triazole
SMILESCCCCCCn1nnc(C(Cl)(Cl)Cl)c1F
InChIInChI=1S/C9H13Cl3FN3/c1-2-3-4-5-6-16-8(13)7(14-15-16)9(10,11)12/h2-6H2,1H3
InChIKeyVMBCKUUDPJEFLB-UHFFFAOYSA-N
XLogP3.82
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.58
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-1-hexyl-4-(trichloromethyl)triazole?
The IUPAC name of 5-fluoro-1-hexyl-4-(trichloromethyl)triazole (CID 69386736) is 5-fluoro-1-hexyl-4-(trichloromethyl)triazole.
What is the SMILES notation for 5-fluoro-1-hexyl-4-(trichloromethyl)triazole?
The canonical SMILES for 5-fluoro-1-hexyl-4-(trichloromethyl)triazole is CCCCCCn1nnc(C(Cl)(Cl)Cl)c1F.
What is the InChIKey of 5-fluoro-1-hexyl-4-(trichloromethyl)triazole?
The InChIKey is VMBCKUUDPJEFLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13Cl3FN3/c1-2-3-4-5-6-16-8(13)7(14-15-16)9(10,11)12/h2-6H2,1H3.
What are the key properties of 5-fluoro-1-hexyl-4-(trichloromethyl)triazole?
5-fluoro-1-hexyl-4-(trichloromethyl)triazole has a molecular weight of 288.58 g/mol, XLogP of 3.82, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-1-hexyl-4-(trichloromethyl)triazole is sourced from PubChem (CID 69386736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).