2,5-dichloro-4-[(2,3,6-trifluorophenyl)-(3,3,3-trifluoropropylsulfonyl)methyl]pyridine

C15H9Cl2F6NO2S — CID 59396083

IUPAC2,5-dichloro-4-[(2,3,6-trifluorophenyl)-(3,3,3-trifluoropropylsulfonyl)methyl]pyridine
SMILESO=S(=O)(CCC(F)(F)F)C(c1cc(Cl)ncc1Cl)c1c(F)ccc(F)c1F
InChIInChI=1S/C15H9Cl2F6NO2S/c16-8-6-24-11(17)5-7(8)14(27(25,26)4-3-15(21,22)23)12-9(18)1-2-10(19)13(12)20/h1-2,5-6,14H,3-4H2
InChIKeyVZSSVLOHVGRBAP-UHFFFAOYSA-N
MW452.20 g/mol
LogP5.26
Rot. Bonds5

About 2,5-dichloro-4-[(2,3,6-trifluorophenyl)-(3,3,3-trifluoropropylsulfonyl)methyl]pyridine

2,5-dichloro-4-[(2,3,6-trifluorophenyl)-(3,3,3-trifluoropropylsulfonyl)methyl]pyridine (PubChem CID 59396083) has the molecular formula C15H9Cl2F6NO2S and a molecular weight of 452.20 g/mol. Its IUPAC name is 2,5-dichloro-4-[(2,3,6-trifluorophenyl)-(3,3,3-trifluoropropylsulfonyl)methyl]pyridine.

Molecular Properties

Compound Name2,5-dichloro-4-[(2,3,6-trifluorophenyl)-(3,3,3-trifluoropropylsulfonyl)methyl]pyridine
PubChem CID59396083
Molecular FormulaC15H9Cl2F6NO2S
Molecular Weight452.20 g/mol
Exact Mass450.96
IUPAC Name2,5-dichloro-4-[(2,3,6-trifluorophenyl)-(3,3,3-trifluoropropylsulfonyl)methyl]pyridine
SMILESO=S(=O)(CCC(F)(F)F)C(c1cc(Cl)ncc1Cl)c1c(F)ccc(F)c1F
InChIInChI=1S/C15H9Cl2F6NO2S/c16-8-6-24-11(17)5-7(8)14(27(25,26)4-3-15(21,22)23)12-9(18)1-2-10(19)13(12)20/h1-2,5-6,14H,3-4H2
InChIKeyVZSSVLOHVGRBAP-UHFFFAOYSA-N
XLogP5.26
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.20
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-4-[(2,3,6-trifluorophenyl)-(3,3,3-trifluoropropylsulfonyl)methyl]pyridine?
The IUPAC name of 2,5-dichloro-4-[(2,3,6-trifluorophenyl)-(3,3,3-trifluoropropylsulfonyl)methyl]pyridine (CID 59396083) is 2,5-dichloro-4-[(2,3,6-trifluorophenyl)-(3,3,3-trifluoropropylsulfonyl)methyl]pyridine.
What is the SMILES notation for 2,5-dichloro-4-[(2,3,6-trifluorophenyl)-(3,3,3-trifluoropropylsulfonyl)methyl]pyridine?
The canonical SMILES for 2,5-dichloro-4-[(2,3,6-trifluorophenyl)-(3,3,3-trifluoropropylsulfonyl)methyl]pyridine is O=S(=O)(CCC(F)(F)F)C(c1cc(Cl)ncc1Cl)c1c(F)ccc(F)c1F.
What is the InChIKey of 2,5-dichloro-4-[(2,3,6-trifluorophenyl)-(3,3,3-trifluoropropylsulfonyl)methyl]pyridine?
The InChIKey is VZSSVLOHVGRBAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9Cl2F6NO2S/c16-8-6-24-11(17)5-7(8)14(27(25,26)4-3-15(21,22)23)12-9(18)1-2-10(19)13(12)20/h1-2,5-6,14H,3-4H2.
What are the key properties of 2,5-dichloro-4-[(2,3,6-trifluorophenyl)-(3,3,3-trifluoropropylsulfonyl)methyl]pyridine?
2,5-dichloro-4-[(2,3,6-trifluorophenyl)-(3,3,3-trifluoropropylsulfonyl)methyl]pyridine has a molecular weight of 452.20 g/mol, XLogP of 5.26, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-4-[(2,3,6-trifluorophenyl)-(3,3,3-trifluoropropylsulfonyl)methyl]pyridine is sourced from PubChem (CID 59396083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).