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

C9H13Cl3FN3 — CID 69383095

IUPAC4-fluoro-1-hexyl-5-(trichloromethyl)triazole
SMILESCCCCCCn1nnc(F)c1C(Cl)(Cl)Cl
InChIInChI=1S/C9H13Cl3FN3/c1-2-3-4-5-6-16-7(9(10,11)12)8(13)14-15-16/h2-6H2,1H3
InChIKeyWYFWWQISIRFFPR-UHFFFAOYSA-N
MW288.58 g/mol
LogP3.82
Rot. Bonds5

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

4-fluoro-1-hexyl-5-(trichloromethyl)triazole (PubChem CID 69383095) has the molecular formula C9H13Cl3FN3 and a molecular weight of 288.58 g/mol. Its IUPAC name is 4-fluoro-1-hexyl-5-(trichloromethyl)triazole.

Molecular Properties

Compound Name4-fluoro-1-hexyl-5-(trichloromethyl)triazole
PubChem CID69383095
Molecular FormulaC9H13Cl3FN3
Molecular Weight288.58 g/mol
Exact Mass287.02
IUPAC Name4-fluoro-1-hexyl-5-(trichloromethyl)triazole
SMILESCCCCCCn1nnc(F)c1C(Cl)(Cl)Cl
InChIInChI=1S/C9H13Cl3FN3/c1-2-3-4-5-6-16-7(9(10,11)12)8(13)14-15-16/h2-6H2,1H3
InChIKeyWYFWWQISIRFFPR-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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Related Compounds

4-Fluoro-1-hexyl-5-(trifluoromethyl)triazole
CID 69382026
1-Ethyl-4-fluoro-5-(trichloromethyl)triazole
CID 69383100
1-Ethyl-5-fluoro-4-(trichloromethyl)triazole
CID 69383566
1-Butyl-5-fluoro-4-(trichloromethyl)triazole
CID 69383738
5-Chloro-1-hexyl-4-(trifluoromethyl)triazole
CID 69383782
4-Fluoro-1-propyl-5-(trichloromethyl)triazole
CID 69383797
1-Butyl-4-fluoro-5-(trichloromethyl)triazole
CID 69383969
4-Fluoro-1-propan-2-yl-5-(trichloromethyl)triazole
CID 69384303
4-Fluoro-1-hexyl-5-methyltriazole
CID 69384718
5-Fluoro-1-propyl-4-(trichloromethyl)triazole
CID 69385140
4-Chloro-1-hexyl-5-(trifluoromethyl)triazole
CID 69385228
5-Fluoro-1-hexyl-4-(trichloromethyl)triazole
CID 69386736

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-1-hexyl-5-(trichloromethyl)triazole?
The IUPAC name of 4-fluoro-1-hexyl-5-(trichloromethyl)triazole (CID 69383095) is 4-fluoro-1-hexyl-5-(trichloromethyl)triazole.
What is the SMILES notation for 4-fluoro-1-hexyl-5-(trichloromethyl)triazole?
The canonical SMILES for 4-fluoro-1-hexyl-5-(trichloromethyl)triazole is CCCCCCn1nnc(F)c1C(Cl)(Cl)Cl.
What is the InChIKey of 4-fluoro-1-hexyl-5-(trichloromethyl)triazole?
The InChIKey is WYFWWQISIRFFPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13Cl3FN3/c1-2-3-4-5-6-16-7(9(10,11)12)8(13)14-15-16/h2-6H2,1H3.
What are the key properties of 4-fluoro-1-hexyl-5-(trichloromethyl)triazole?
4-fluoro-1-hexyl-5-(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 4-fluoro-1-hexyl-5-(trichloromethyl)triazole is sourced from PubChem (CID 69383095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).