[4,4,4-trichloro-2-(4-chlorophenyl)-1-(1H-1,2,4-triazol-5-yl)butan-2-yl] 2,2,2-trifluoroacetate

C14H10Cl4F3N3O2 — CID 23046237

IUPAC[4,4,4-trichloro-2-(4-chlorophenyl)-1-(1H-1,2,4-triazol-5-yl)butan-2-yl] 2,2,2-trifluoroacetate
SMILESO=C(OC(Cc1ncn[nH]1)(CC(Cl)(Cl)Cl)c1ccc(Cl)cc1)C(F)(F)F
InChIInChI=1S/C14H10Cl4F3N3O2/c15-9-3-1-8(2-4-9)12(6-13(16,17)18,5-10-22-7-23-24-10)26-11(25)14(19,20)21/h1-4,7H,5-6H2,(H,22,23,24)
InChIKeyVPVJMRFHXMLLQA-UHFFFAOYSA-N
MW451.06 g/mol
LogP4.76
Rot. Bonds5

About [4,4,4-trichloro-2-(4-chlorophenyl)-1-(1H-1,2,4-triazol-5-yl)butan-2-yl] 2,2,2-trifluoroacetate

[4,4,4-trichloro-2-(4-chlorophenyl)-1-(1H-1,2,4-triazol-5-yl)butan-2-yl] 2,2,2-trifluoroacetate (PubChem CID 23046237) has the molecular formula C14H10Cl4F3N3O2 and a molecular weight of 451.06 g/mol. Its IUPAC name is [4,4,4-trichloro-2-(4-chlorophenyl)-1-(1H-1,2,4-triazol-5-yl)butan-2-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[4,4,4-trichloro-2-(4-chlorophenyl)-1-(1H-1,2,4-triazol-5-yl)butan-2-yl] 2,2,2-trifluoroacetate
PubChem CID23046237
Molecular FormulaC14H10Cl4F3N3O2
Molecular Weight451.06 g/mol
Exact Mass448.95
IUPAC Name[4,4,4-trichloro-2-(4-chlorophenyl)-1-(1H-1,2,4-triazol-5-yl)butan-2-yl] 2,2,2-trifluoroacetate
SMILESO=C(OC(Cc1ncn[nH]1)(CC(Cl)(Cl)Cl)c1ccc(Cl)cc1)C(F)(F)F
InChIInChI=1S/C14H10Cl4F3N3O2/c15-9-3-1-8(2-4-9)12(6-13(16,17)18,5-10-22-7-23-24-10)26-11(25)14(19,20)21/h1-4,7H,5-6H2,(H,22,23,24)
InChIKeyVPVJMRFHXMLLQA-UHFFFAOYSA-N
XLogP4.76
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.06
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-chlorophenyl)-1-(1H-1,2,4-triazol-5-yl)butan-2-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [4,4,4-trichloro-2-(4-chlorophenyl)-1-(1H-1,2,4-triazol-5-yl)butan-2-yl] 2,2,2-trifluoroacetate (CID 23046237) is [4,4,4-trichloro-2-(4-chlorophenyl)-1-(1H-1,2,4-triazol-5-yl)butan-2-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [4,4,4-trichloro-2-(4-chlorophenyl)-1-(1H-1,2,4-triazol-5-yl)butan-2-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [4,4,4-trichloro-2-(4-chlorophenyl)-1-(1H-1,2,4-triazol-5-yl)butan-2-yl] 2,2,2-trifluoroacetate is O=C(OC(Cc1ncn[nH]1)(CC(Cl)(Cl)Cl)c1ccc(Cl)cc1)C(F)(F)F.
What is the InChIKey of [4,4,4-trichloro-2-(4-chlorophenyl)-1-(1H-1,2,4-triazol-5-yl)butan-2-yl] 2,2,2-trifluoroacetate?
The InChIKey is VPVJMRFHXMLLQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Cl4F3N3O2/c15-9-3-1-8(2-4-9)12(6-13(16,17)18,5-10-22-7-23-24-10)26-11(25)14(19,20)21/h1-4,7H,5-6H2,(H,22,23,24).
What are the key properties of [4,4,4-trichloro-2-(4-chlorophenyl)-1-(1H-1,2,4-triazol-5-yl)butan-2-yl] 2,2,2-trifluoroacetate?
[4,4,4-trichloro-2-(4-chlorophenyl)-1-(1H-1,2,4-triazol-5-yl)butan-2-yl] 2,2,2-trifluoroacetate has a molecular weight of 451.06 g/mol, XLogP of 4.76, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4,4,4-trichloro-2-(4-chlorophenyl)-1-(1H-1,2,4-triazol-5-yl)butan-2-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 23046237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).