2-[2,6-dichloro-4-(trifluoromethoxy)phenyl]triazole-4-carbaldehyde

C10H4Cl2F3N3O2 — CID 19778331

IUPAC2-[2,6-dichloro-4-(trifluoromethoxy)phenyl]triazole-4-carbaldehyde
SMILESO=Cc1cnn(-c2c(Cl)cc(OC(F)(F)F)cc2Cl)n1
InChIInChI=1S/C10H4Cl2F3N3O2/c11-7-1-6(20-10(13,14)15)2-8(12)9(7)18-16-3-5(4-19)17-18/h1-4H
InChIKeyAHJDOJOPEGUWRT-UHFFFAOYSA-N
MW326.06 g/mol
LogP3.29
Rot. Bonds3

About 2-[2,6-dichloro-4-(trifluoromethoxy)phenyl]triazole-4-carbaldehyde

2-[2,6-dichloro-4-(trifluoromethoxy)phenyl]triazole-4-carbaldehyde (PubChem CID 19778331) has the molecular formula C10H4Cl2F3N3O2 and a molecular weight of 326.06 g/mol. Its IUPAC name is 2-[2,6-dichloro-4-(trifluoromethoxy)phenyl]triazole-4-carbaldehyde.

Molecular Properties

Compound Name2-[2,6-dichloro-4-(trifluoromethoxy)phenyl]triazole-4-carbaldehyde
PubChem CID19778331
Molecular FormulaC10H4Cl2F3N3O2
Molecular Weight326.06 g/mol
Exact Mass324.96
IUPAC Name2-[2,6-dichloro-4-(trifluoromethoxy)phenyl]triazole-4-carbaldehyde
SMILESO=Cc1cnn(-c2c(Cl)cc(OC(F)(F)F)cc2Cl)n1
InChIInChI=1S/C10H4Cl2F3N3O2/c11-7-1-6(20-10(13,14)15)2-8(12)9(7)18-16-3-5(4-19)17-18/h1-4H
InChIKeyAHJDOJOPEGUWRT-UHFFFAOYSA-N
XLogP3.29
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.06
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2,6-dichloro-4-(trifluoromethoxy)phenyl]triazole-4-carbaldehyde?
The IUPAC name of 2-[2,6-dichloro-4-(trifluoromethoxy)phenyl]triazole-4-carbaldehyde (CID 19778331) is 2-[2,6-dichloro-4-(trifluoromethoxy)phenyl]triazole-4-carbaldehyde.
What is the SMILES notation for 2-[2,6-dichloro-4-(trifluoromethoxy)phenyl]triazole-4-carbaldehyde?
The canonical SMILES for 2-[2,6-dichloro-4-(trifluoromethoxy)phenyl]triazole-4-carbaldehyde is O=Cc1cnn(-c2c(Cl)cc(OC(F)(F)F)cc2Cl)n1.
What is the InChIKey of 2-[2,6-dichloro-4-(trifluoromethoxy)phenyl]triazole-4-carbaldehyde?
The InChIKey is AHJDOJOPEGUWRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4Cl2F3N3O2/c11-7-1-6(20-10(13,14)15)2-8(12)9(7)18-16-3-5(4-19)17-18/h1-4H.
What are the key properties of 2-[2,6-dichloro-4-(trifluoromethoxy)phenyl]triazole-4-carbaldehyde?
2-[2,6-dichloro-4-(trifluoromethoxy)phenyl]triazole-4-carbaldehyde has a molecular weight of 326.06 g/mol, XLogP of 3.29, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-dichloro-4-(trifluoromethoxy)phenyl]triazole-4-carbaldehyde is sourced from PubChem (CID 19778331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).