4,4,4-trichloro-2-(4-fluorophenyl)-1-(2H-triazol-4-yl)butan-2-ol

C12H11Cl3FN3O — CID 70366060

IUPAC4,4,4-trichloro-2-(4-fluorophenyl)-1-(2H-triazol-4-yl)butan-2-ol
SMILESOC(Cc1cn[nH]n1)(CC(Cl)(Cl)Cl)c1ccc(F)cc1
InChIInChI=1S/C12H11Cl3FN3O/c13-12(14,15)7-11(20,5-10-6-17-19-18-10)8-1-3-9(16)4-2-8/h1-4,6,20H,5,7H2,(H,17,18,19)
InChIKeyJYLJEEUPMIRNIR-UHFFFAOYSA-N
MW338.60 g/mol
LogP3.13
Rot. Bonds4

About 4,4,4-trichloro-2-(4-fluorophenyl)-1-(2H-triazol-4-yl)butan-2-ol

4,4,4-trichloro-2-(4-fluorophenyl)-1-(2H-triazol-4-yl)butan-2-ol (PubChem CID 70366060) has the molecular formula C12H11Cl3FN3O and a molecular weight of 338.60 g/mol. Its IUPAC name is 4,4,4-trichloro-2-(4-fluorophenyl)-1-(2H-triazol-4-yl)butan-2-ol.

Molecular Properties

Compound Name4,4,4-trichloro-2-(4-fluorophenyl)-1-(2H-triazol-4-yl)butan-2-ol
PubChem CID70366060
Molecular FormulaC12H11Cl3FN3O
Molecular Weight338.60 g/mol
Exact Mass337.00
IUPAC Name4,4,4-trichloro-2-(4-fluorophenyl)-1-(2H-triazol-4-yl)butan-2-ol
SMILESOC(Cc1cn[nH]n1)(CC(Cl)(Cl)Cl)c1ccc(F)cc1
InChIInChI=1S/C12H11Cl3FN3O/c13-12(14,15)7-11(20,5-10-6-17-19-18-10)8-1-3-9(16)4-2-8/h1-4,6,20H,5,7H2,(H,17,18,19)
InChIKeyJYLJEEUPMIRNIR-UHFFFAOYSA-N
XLogP3.13
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.60
LogP ≤ 53.13
H-Bond Donors ≤ 52
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 4,4,4-trichloro-2-(4-fluorophenyl)-1-(2H-triazol-4-yl)butan-2-ol?
The IUPAC name of 4,4,4-trichloro-2-(4-fluorophenyl)-1-(2H-triazol-4-yl)butan-2-ol (CID 70366060) is 4,4,4-trichloro-2-(4-fluorophenyl)-1-(2H-triazol-4-yl)butan-2-ol.
What is the SMILES notation for 4,4,4-trichloro-2-(4-fluorophenyl)-1-(2H-triazol-4-yl)butan-2-ol?
The canonical SMILES for 4,4,4-trichloro-2-(4-fluorophenyl)-1-(2H-triazol-4-yl)butan-2-ol is OC(Cc1cn[nH]n1)(CC(Cl)(Cl)Cl)c1ccc(F)cc1.
What is the InChIKey of 4,4,4-trichloro-2-(4-fluorophenyl)-1-(2H-triazol-4-yl)butan-2-ol?
The InChIKey is JYLJEEUPMIRNIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11Cl3FN3O/c13-12(14,15)7-11(20,5-10-6-17-19-18-10)8-1-3-9(16)4-2-8/h1-4,6,20H,5,7H2,(H,17,18,19).
What are the key properties of 4,4,4-trichloro-2-(4-fluorophenyl)-1-(2H-triazol-4-yl)butan-2-ol?
4,4,4-trichloro-2-(4-fluorophenyl)-1-(2H-triazol-4-yl)butan-2-ol has a molecular weight of 338.60 g/mol, XLogP of 3.13, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trichloro-2-(4-fluorophenyl)-1-(2H-triazol-4-yl)butan-2-ol is sourced from PubChem (CID 70366060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).