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

C12H2Cl5F3IN — CID 134620489

IUPAC2-iodo-3-(2,3,4,5,6-pentachlorophenyl)-4-(trifluoromethyl)pyridine
SMILESFC(F)(F)c1ccnc(I)c1-c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
InChIInChI=1S/C12H2Cl5F3IN/c13-6-5(7(14)9(16)10(17)8(6)15)4-3(12(18,19)20)1-2-22-11(4)21/h1-2H
InChIKeyBGTYFHYFABYNOX-UHFFFAOYSA-N
MW521.32 g/mol
LogP7.64
Rot. Bonds1

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

2-iodo-3-(2,3,4,5,6-pentachlorophenyl)-4-(trifluoromethyl)pyridine (PubChem CID 134620489) has the molecular formula C12H2Cl5F3IN and a molecular weight of 521.32 g/mol. Its IUPAC name is 2-iodo-3-(2,3,4,5,6-pentachlorophenyl)-4-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name2-iodo-3-(2,3,4,5,6-pentachlorophenyl)-4-(trifluoromethyl)pyridine
PubChem CID134620489
Molecular FormulaC12H2Cl5F3IN
Molecular Weight521.32 g/mol
Exact Mass518.76
IUPAC Name2-iodo-3-(2,3,4,5,6-pentachlorophenyl)-4-(trifluoromethyl)pyridine
SMILESFC(F)(F)c1ccnc(I)c1-c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
InChIInChI=1S/C12H2Cl5F3IN/c13-6-5(7(14)9(16)10(17)8(6)15)4-3(12(18,19)20)1-2-22-11(4)21/h1-2H
InChIKeyBGTYFHYFABYNOX-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': '2-halo_pyridine', 'substructure': 'N/A'}, {'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-(2,3,4,5,6-pentachlorophenyl)-4-(trifluoromethyl)pyridin-2-amine
CID 134618434
4-iodo-3-(2,3,4,5,6-pentachlorophenyl)-2-(trifluoromethyl)pyridine
CID 134628304
2,3-dichloro-4-(trifluoromethyl)pyridine
CID 15132714
3-(fluoromethyl)-2-iodo-4-(trifluoromethyl)pyridine
CID 130864281
3-iodo-4-(2,3,4,5,6-pentachlorophenyl)-2-(trifluoromethyl)pyridine
CID 134626966
2-iodo-3-methoxy-4-(trifluoromethyl)pyridine
CID 118704406
3-chloro-2-(2,4,6-trichlorophenyl)-4-(trifluoromethyl)pyridine
CID 134636127
3-iodo-2-(2,3,4-trichlorophenyl)-4-(trifluoromethyl)pyridine
CID 134637890
3-(2,3,4,5,6-pentachlorophenyl)-4-(trifluoromethyl)-1H-pyridin-2-one
CID 133092172
3-fluoro-4-(2,3,4,5,6-pentachlorophenyl)-2-(trifluoromethyl)pyridine
CID 133090078
2-(difluoromethyl)-3-iodo-4-(trifluoromethyl)pyridine
CID 130096758
2-[3-chloro-4-(trifluoromethyl)-2-pyridinyl]acetic acid
CID 131611741

Frequently Asked Questions

What is the IUPAC name of 2-iodo-3-(2,3,4,5,6-pentachlorophenyl)-4-(trifluoromethyl)pyridine?
The IUPAC name of 2-iodo-3-(2,3,4,5,6-pentachlorophenyl)-4-(trifluoromethyl)pyridine (CID 134620489) is 2-iodo-3-(2,3,4,5,6-pentachlorophenyl)-4-(trifluoromethyl)pyridine.
What is the SMILES notation for 2-iodo-3-(2,3,4,5,6-pentachlorophenyl)-4-(trifluoromethyl)pyridine?
The canonical SMILES for 2-iodo-3-(2,3,4,5,6-pentachlorophenyl)-4-(trifluoromethyl)pyridine is FC(F)(F)c1ccnc(I)c1-c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl.
What is the InChIKey of 2-iodo-3-(2,3,4,5,6-pentachlorophenyl)-4-(trifluoromethyl)pyridine?
The InChIKey is BGTYFHYFABYNOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H2Cl5F3IN/c13-6-5(7(14)9(16)10(17)8(6)15)4-3(12(18,19)20)1-2-22-11(4)21/h1-2H.
What are the key properties of 2-iodo-3-(2,3,4,5,6-pentachlorophenyl)-4-(trifluoromethyl)pyridine?
2-iodo-3-(2,3,4,5,6-pentachlorophenyl)-4-(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 2-iodo-3-(2,3,4,5,6-pentachlorophenyl)-4-(trifluoromethyl)pyridine is sourced from PubChem (CID 134620489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).