3-iodo-4-(2,3,4,5,6-pentachlorophenyl)-2-(trifluoromethyl)pyridine

C12H2Cl5F3IN — CID 134626966

IUPAC3-iodo-4-(2,3,4,5,6-pentachlorophenyl)-2-(trifluoromethyl)pyridine
SMILESFC(F)(F)c1nccc(-c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)c1I
InChIInChI=1S/C12H2Cl5F3IN/c13-5-4(6(14)8(16)9(17)7(5)15)3-1-2-22-11(10(3)21)12(18,19)20/h1-2H
InChIKeyFSAKHYZIKYVUIR-UHFFFAOYSA-N
MW521.32 g/mol
LogP7.64
Rot. Bonds1

About 3-iodo-4-(2,3,4,5,6-pentachlorophenyl)-2-(trifluoromethyl)pyridine

3-iodo-4-(2,3,4,5,6-pentachlorophenyl)-2-(trifluoromethyl)pyridine (PubChem CID 134626966) has the molecular formula C12H2Cl5F3IN and a molecular weight of 521.32 g/mol. Its IUPAC name is 3-iodo-4-(2,3,4,5,6-pentachlorophenyl)-2-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name3-iodo-4-(2,3,4,5,6-pentachlorophenyl)-2-(trifluoromethyl)pyridine
PubChem CID134626966
Molecular FormulaC12H2Cl5F3IN
Molecular Weight521.32 g/mol
Exact Mass518.76
IUPAC Name3-iodo-4-(2,3,4,5,6-pentachlorophenyl)-2-(trifluoromethyl)pyridine
SMILESFC(F)(F)c1nccc(-c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)c1I
InChIInChI=1S/C12H2Cl5F3IN/c13-5-4(6(14)8(16)9(17)7(5)15)3-1-2-22-11(10(3)21)12(18,19)20/h1-2H
InChIKeyFSAKHYZIKYVUIR-UHFFFAOYSA-N
XLogP7.64
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.32
LogP ≤ 57.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

3-fluoro-4-(2,3,4,5,6-pentachlorophenyl)-2-(trifluoromethyl)pyridine
CID 133090078
4-iodo-3-(2,3,4,5,6-pentachlorophenyl)-2-(trifluoromethyl)pyridine
CID 134628304
3-chloro-4-(2,3,4-trichlorophenyl)-2-(trifluoromethyl)pyridine
CID 134636130
4-(2,4,6-trichlorophenyl)-2-(trifluoromethyl)pyridin-3-ol
CID 133092449
2-iodo-3-(2,3,4,5,6-pentachlorophenyl)-4-(trifluoromethyl)pyridine
CID 134620489
4-(difluoromethoxy)-3-iodo-2-(trifluoromethyl)pyridine
CID 118850087
4-chloro-3-(3,4,5-trichlorophenyl)-2-(trifluoromethyl)pyridine
CID 118822370
4-(bromomethyl)-3-chloro-2-(trifluoromethyl)pyridine
CID 118704131
4-fluoro-3-(3,4,5-trichlorophenyl)-2-(trifluoromethyl)pyridine
CID 134637886
3-iodo-2-(2,3,4-trichlorophenyl)-4-(trifluoromethyl)pyridine
CID 134637890
4-iodo-2-(trifluoromethyl)pyridine-3-carbaldehyde
CID 118810505
3-(chloromethyl)-4-iodo-2-(trifluoromethyl)pyridine
CID 131072069

Frequently Asked Questions

What is the IUPAC name of 3-iodo-4-(2,3,4,5,6-pentachlorophenyl)-2-(trifluoromethyl)pyridine?
The IUPAC name of 3-iodo-4-(2,3,4,5,6-pentachlorophenyl)-2-(trifluoromethyl)pyridine (CID 134626966) is 3-iodo-4-(2,3,4,5,6-pentachlorophenyl)-2-(trifluoromethyl)pyridine.
What is the SMILES notation for 3-iodo-4-(2,3,4,5,6-pentachlorophenyl)-2-(trifluoromethyl)pyridine?
The canonical SMILES for 3-iodo-4-(2,3,4,5,6-pentachlorophenyl)-2-(trifluoromethyl)pyridine is FC(F)(F)c1nccc(-c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)c1I.
What is the InChIKey of 3-iodo-4-(2,3,4,5,6-pentachlorophenyl)-2-(trifluoromethyl)pyridine?
The InChIKey is FSAKHYZIKYVUIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H2Cl5F3IN/c13-5-4(6(14)8(16)9(17)7(5)15)3-1-2-22-11(10(3)21)12(18,19)20/h1-2H.
What are the key properties of 3-iodo-4-(2,3,4,5,6-pentachlorophenyl)-2-(trifluoromethyl)pyridine?
3-iodo-4-(2,3,4,5,6-pentachlorophenyl)-2-(trifluoromethyl)pyridine has a molecular weight of 521.32 g/mol, XLogP of 7.64, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-4-(2,3,4,5,6-pentachlorophenyl)-2-(trifluoromethyl)pyridine is sourced from PubChem (CID 134626966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).