2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)triazole-4-carbaldehyde

C11H3Cl2F6N3O — CID 19778414

IUPAC2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)triazole-4-carbaldehyde
SMILESO=Cc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)nc1C(F)(F)F
InChIInChI=1S/C11H3Cl2F6N3O/c12-5-1-4(10(14,15)16)2-6(13)8(5)22-20-7(3-23)9(21-22)11(17,18)19/h1-3H
InChIKeyJFSXMZJFIAPAQF-UHFFFAOYSA-N
MW378.06 g/mol
LogP4.42
Rot. Bonds2

About 2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)triazole-4-carbaldehyde

2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)triazole-4-carbaldehyde (PubChem CID 19778414) has the molecular formula C11H3Cl2F6N3O and a molecular weight of 378.06 g/mol. Its IUPAC name is 2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)triazole-4-carbaldehyde.

Molecular Properties

Compound Name2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)triazole-4-carbaldehyde
PubChem CID19778414
Molecular FormulaC11H3Cl2F6N3O
Molecular Weight378.06 g/mol
Exact Mass376.96
IUPAC Name2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)triazole-4-carbaldehyde
SMILESO=Cc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)nc1C(F)(F)F
InChIInChI=1S/C11H3Cl2F6N3O/c12-5-1-4(10(14,15)16)2-6(13)8(5)22-20-7(3-23)9(21-22)11(17,18)19/h1-3H
InChIKeyJFSXMZJFIAPAQF-UHFFFAOYSA-N
XLogP4.42
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.06
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(trifluoromethyl)phenyl]-5-(trifluoromethyl)triazole-4-carbaldehyde?
The IUPAC name of 2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)triazole-4-carbaldehyde (CID 19778414) is 2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)triazole-4-carbaldehyde.
What is the SMILES notation for 2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)triazole-4-carbaldehyde?
The canonical SMILES for 2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)triazole-4-carbaldehyde is O=Cc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)nc1C(F)(F)F.
What is the InChIKey of 2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)triazole-4-carbaldehyde?
The InChIKey is JFSXMZJFIAPAQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H3Cl2F6N3O/c12-5-1-4(10(14,15)16)2-6(13)8(5)22-20-7(3-23)9(21-22)11(17,18)19/h1-3H.
What are the key properties of 2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)triazole-4-carbaldehyde?
2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)triazole-4-carbaldehyde has a molecular weight of 378.06 g/mol, XLogP of 4.42, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)triazole-4-carbaldehyde is sourced from PubChem (CID 19778414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).