2-(2,3,6-trichlorophenyl)-3-(trifluoromethyl)pyridine-4-carbaldehyde

C13H5Cl3F3NO — CID 118819242

IUPAC2-(2,3,6-trichlorophenyl)-3-(trifluoromethyl)pyridine-4-carbaldehyde
SMILESO=Cc1ccnc(-c2c(Cl)ccc(Cl)c2Cl)c1C(F)(F)F
InChIInChI=1S/C13H5Cl3F3NO/c14-7-1-2-8(15)11(16)9(7)12-10(13(17,18)19)6(5-21)3-4-20-12/h1-5H
InChIKeyYOTBFNRAZWDYGR-UHFFFAOYSA-N
MW354.54 g/mol
LogP5.54
Rot. Bonds2

About 2-(2,3,6-trichlorophenyl)-3-(trifluoromethyl)pyridine-4-carbaldehyde

2-(2,3,6-trichlorophenyl)-3-(trifluoromethyl)pyridine-4-carbaldehyde (PubChem CID 118819242) has the molecular formula C13H5Cl3F3NO and a molecular weight of 354.54 g/mol. Its IUPAC name is 2-(2,3,6-trichlorophenyl)-3-(trifluoromethyl)pyridine-4-carbaldehyde.

Molecular Properties

Compound Name2-(2,3,6-trichlorophenyl)-3-(trifluoromethyl)pyridine-4-carbaldehyde
PubChem CID118819242
Molecular FormulaC13H5Cl3F3NO
Molecular Weight354.54 g/mol
Exact Mass352.94
IUPAC Name2-(2,3,6-trichlorophenyl)-3-(trifluoromethyl)pyridine-4-carbaldehyde
SMILESO=Cc1ccnc(-c2c(Cl)ccc(Cl)c2Cl)c1C(F)(F)F
InChIInChI=1S/C13H5Cl3F3NO/c14-7-1-2-8(15)11(16)9(7)12-10(13(17,18)19)6(5-21)3-4-20-12/h1-5H
InChIKeyYOTBFNRAZWDYGR-UHFFFAOYSA-N
XLogP5.54
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.54
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3,6-trichlorophenyl)-3-(trifluoromethyl)pyridine-4-carbaldehyde?
The IUPAC name of 2-(2,3,6-trichlorophenyl)-3-(trifluoromethyl)pyridine-4-carbaldehyde (CID 118819242) is 2-(2,3,6-trichlorophenyl)-3-(trifluoromethyl)pyridine-4-carbaldehyde.
What is the SMILES notation for 2-(2,3,6-trichlorophenyl)-3-(trifluoromethyl)pyridine-4-carbaldehyde?
The canonical SMILES for 2-(2,3,6-trichlorophenyl)-3-(trifluoromethyl)pyridine-4-carbaldehyde is O=Cc1ccnc(-c2c(Cl)ccc(Cl)c2Cl)c1C(F)(F)F.
What is the InChIKey of 2-(2,3,6-trichlorophenyl)-3-(trifluoromethyl)pyridine-4-carbaldehyde?
The InChIKey is YOTBFNRAZWDYGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H5Cl3F3NO/c14-7-1-2-8(15)11(16)9(7)12-10(13(17,18)19)6(5-21)3-4-20-12/h1-5H.
What are the key properties of 2-(2,3,6-trichlorophenyl)-3-(trifluoromethyl)pyridine-4-carbaldehyde?
2-(2,3,6-trichlorophenyl)-3-(trifluoromethyl)pyridine-4-carbaldehyde has a molecular weight of 354.54 g/mol, XLogP of 5.54, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3,6-trichlorophenyl)-3-(trifluoromethyl)pyridine-4-carbaldehyde is sourced from PubChem (CID 118819242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).