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

C12H2Cl5F4N — CID 133090078

IUPAC3-fluoro-4-(2,3,4,5,6-pentachlorophenyl)-2-(trifluoromethyl)pyridine
SMILESFc1c(-c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)ccnc1C(F)(F)F
InChIInChI=1S/C12H2Cl5F4N/c13-5-4(6(14)8(16)9(17)7(5)15)3-1-2-22-11(10(3)18)12(19,20)21/h1-2H
InChIKeyYSQYEAOIYGZQBT-UHFFFAOYSA-N
MW413.41 g/mol
LogP7.17
Rot. Bonds1

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

3-fluoro-4-(2,3,4,5,6-pentachlorophenyl)-2-(trifluoromethyl)pyridine (PubChem CID 133090078) has the molecular formula C12H2Cl5F4N and a molecular weight of 413.41 g/mol. Its IUPAC name is 3-fluoro-4-(2,3,4,5,6-pentachlorophenyl)-2-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name3-fluoro-4-(2,3,4,5,6-pentachlorophenyl)-2-(trifluoromethyl)pyridine
PubChem CID133090078
Molecular FormulaC12H2Cl5F4N
Molecular Weight413.41 g/mol
Exact Mass410.86
IUPAC Name3-fluoro-4-(2,3,4,5,6-pentachlorophenyl)-2-(trifluoromethyl)pyridine
SMILESFc1c(-c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)ccnc1C(F)(F)F
InChIInChI=1S/C12H2Cl5F4N/c13-5-4(6(14)8(16)9(17)7(5)15)3-1-2-22-11(10(3)18)12(19,20)21/h1-2H
InChIKeyYSQYEAOIYGZQBT-UHFFFAOYSA-N
XLogP7.17
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.41
LogP ≤ 57.17
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'}

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Related Compounds

3-iodo-4-(2,3,4,5,6-pentachlorophenyl)-2-(trifluoromethyl)pyridine
CID 134626966
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
4-fluoro-3-(3,4,5-trichlorophenyl)-2-(trifluoromethyl)pyridine
CID 134637886
4-chloro-3-(3,4,5-trichlorophenyl)-2-(trifluoromethyl)pyridine
CID 118822370
4-(bromomethyl)-3-chloro-2-(trifluoromethyl)pyridine
CID 118704131
3-(2,3,4,5,6-pentachlorophenyl)-4-(trifluoromethyl)pyridin-2-amine
CID 134618434
2-fluoro-4-(2,3,5-trichlorophenyl)-3-(trifluoromethyl)pyridine
CID 134637677
2-iodo-3-(2,3,4,5,6-pentachlorophenyl)-4-(trifluoromethyl)pyridine
CID 134620489
3-chloro-4-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)pyridine
CID 174313071
3-fluoro-2,4-bis(2,3,4,5,6-pentachlorophenyl)-6-(trifluoromethyl)pyridine
CID 133089927

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(2,3,4,5,6-pentachlorophenyl)-2-(trifluoromethyl)pyridine?
The IUPAC name of 3-fluoro-4-(2,3,4,5,6-pentachlorophenyl)-2-(trifluoromethyl)pyridine (CID 133090078) is 3-fluoro-4-(2,3,4,5,6-pentachlorophenyl)-2-(trifluoromethyl)pyridine.
What is the SMILES notation for 3-fluoro-4-(2,3,4,5,6-pentachlorophenyl)-2-(trifluoromethyl)pyridine?
The canonical SMILES for 3-fluoro-4-(2,3,4,5,6-pentachlorophenyl)-2-(trifluoromethyl)pyridine is Fc1c(-c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)ccnc1C(F)(F)F.
What is the InChIKey of 3-fluoro-4-(2,3,4,5,6-pentachlorophenyl)-2-(trifluoromethyl)pyridine?
The InChIKey is YSQYEAOIYGZQBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H2Cl5F4N/c13-5-4(6(14)8(16)9(17)7(5)15)3-1-2-22-11(10(3)18)12(19,20)21/h1-2H.
What are the key properties of 3-fluoro-4-(2,3,4,5,6-pentachlorophenyl)-2-(trifluoromethyl)pyridine?
3-fluoro-4-(2,3,4,5,6-pentachlorophenyl)-2-(trifluoromethyl)pyridine has a molecular weight of 413.41 g/mol, XLogP of 7.17, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(2,3,4,5,6-pentachlorophenyl)-2-(trifluoromethyl)pyridine is sourced from PubChem (CID 133090078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).