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

C15H10ClF6NO2S — CID 141234920

IUPAC3-chloro-4-[(2,3,6-trifluorophenyl)-(3,3,3-trifluoropropylsulfonyl)methyl]pyridine
SMILESO=S(=O)(CCC(F)(F)F)C(c1ccncc1Cl)c1c(F)ccc(F)c1F
InChIInChI=1S/C15H10ClF6NO2S/c16-9-7-23-5-3-8(9)14(26(24,25)6-4-15(20,21)22)12-10(17)1-2-11(18)13(12)19/h1-3,5,7,14H,4,6H2
InChIKeyYVKQLRIAYXSFQL-UHFFFAOYSA-N
MW417.76 g/mol
LogP4.61
Rot. Bonds5

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

3-chloro-4-[(2,3,6-trifluorophenyl)-(3,3,3-trifluoropropylsulfonyl)methyl]pyridine (PubChem CID 141234920) has the molecular formula C15H10ClF6NO2S and a molecular weight of 417.76 g/mol. Its IUPAC name is 3-chloro-4-[(2,3,6-trifluorophenyl)-(3,3,3-trifluoropropylsulfonyl)methyl]pyridine.

Molecular Properties

Compound Name3-chloro-4-[(2,3,6-trifluorophenyl)-(3,3,3-trifluoropropylsulfonyl)methyl]pyridine
PubChem CID141234920
Molecular FormulaC15H10ClF6NO2S
Molecular Weight417.76 g/mol
Exact Mass417.00
IUPAC Name3-chloro-4-[(2,3,6-trifluorophenyl)-(3,3,3-trifluoropropylsulfonyl)methyl]pyridine
SMILESO=S(=O)(CCC(F)(F)F)C(c1ccncc1Cl)c1c(F)ccc(F)c1F
InChIInChI=1S/C15H10ClF6NO2S/c16-9-7-23-5-3-8(9)14(26(24,25)6-4-15(20,21)22)12-10(17)1-2-11(18)13(12)19/h1-3,5,7,14H,4,6H2
InChIKeyYVKQLRIAYXSFQL-UHFFFAOYSA-N
XLogP4.61
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.76
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(2,3,6-trifluorophenyl)-(3,3,3-trifluoropropylsulfonyl)methyl]pyridine?
The IUPAC name of 3-chloro-4-[(2,3,6-trifluorophenyl)-(3,3,3-trifluoropropylsulfonyl)methyl]pyridine (CID 141234920) is 3-chloro-4-[(2,3,6-trifluorophenyl)-(3,3,3-trifluoropropylsulfonyl)methyl]pyridine.
What is the SMILES notation for 3-chloro-4-[(2,3,6-trifluorophenyl)-(3,3,3-trifluoropropylsulfonyl)methyl]pyridine?
The canonical SMILES for 3-chloro-4-[(2,3,6-trifluorophenyl)-(3,3,3-trifluoropropylsulfonyl)methyl]pyridine is O=S(=O)(CCC(F)(F)F)C(c1ccncc1Cl)c1c(F)ccc(F)c1F.
What is the InChIKey of 3-chloro-4-[(2,3,6-trifluorophenyl)-(3,3,3-trifluoropropylsulfonyl)methyl]pyridine?
The InChIKey is YVKQLRIAYXSFQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClF6NO2S/c16-9-7-23-5-3-8(9)14(26(24,25)6-4-15(20,21)22)12-10(17)1-2-11(18)13(12)19/h1-3,5,7,14H,4,6H2.
What are the key properties of 3-chloro-4-[(2,3,6-trifluorophenyl)-(3,3,3-trifluoropropylsulfonyl)methyl]pyridine?
3-chloro-4-[(2,3,6-trifluorophenyl)-(3,3,3-trifluoropropylsulfonyl)methyl]pyridine has a molecular weight of 417.76 g/mol, XLogP of 4.61, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(2,3,6-trifluorophenyl)-(3,3,3-trifluoropropylsulfonyl)methyl]pyridine is sourced from PubChem (CID 141234920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).