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

C15H10ClF6NO2S — CID 89045610

IUPAC2-chloro-4-[(2,3,6-trifluorophenyl)-(3,3,3-trifluoropropylsulfonyl)methyl]pyridine
SMILESO=S(=O)(CCC(F)(F)F)C(c1ccnc(Cl)c1)c1c(F)ccc(F)c1F
InChIInChI=1S/C15H10ClF6NO2S/c16-11-7-8(3-5-23-11)14(26(24,25)6-4-15(20,21)22)12-9(17)1-2-10(18)13(12)19/h1-3,5,7,14H,4,6H2
InChIKeyQERVPRALYJWWFE-UHFFFAOYSA-N
MW417.76 g/mol
LogP4.61
Rot. Bonds5

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

2-chloro-4-[(2,3,6-trifluorophenyl)-(3,3,3-trifluoropropylsulfonyl)methyl]pyridine (PubChem CID 89045610) has the molecular formula C15H10ClF6NO2S and a molecular weight of 417.76 g/mol. Its IUPAC name is 2-chloro-4-[(2,3,6-trifluorophenyl)-(3,3,3-trifluoropropylsulfonyl)methyl]pyridine.

Molecular Properties

Compound Name2-chloro-4-[(2,3,6-trifluorophenyl)-(3,3,3-trifluoropropylsulfonyl)methyl]pyridine
PubChem CID89045610
Molecular FormulaC15H10ClF6NO2S
Molecular Weight417.76 g/mol
Exact Mass417.00
IUPAC Name2-chloro-4-[(2,3,6-trifluorophenyl)-(3,3,3-trifluoropropylsulfonyl)methyl]pyridine
SMILESO=S(=O)(CCC(F)(F)F)C(c1ccnc(Cl)c1)c1c(F)ccc(F)c1F
InChIInChI=1S/C15H10ClF6NO2S/c16-11-7-8(3-5-23-11)14(26(24,25)6-4-15(20,21)22)12-9(17)1-2-10(18)13(12)19/h1-3,5,7,14H,4,6H2
InChIKeyQERVPRALYJWWFE-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': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(2,3,6-trifluorophenyl)-(3,3,3-trifluoropropylsulfonyl)methyl]pyridine?
The IUPAC name of 2-chloro-4-[(2,3,6-trifluorophenyl)-(3,3,3-trifluoropropylsulfonyl)methyl]pyridine (CID 89045610) is 2-chloro-4-[(2,3,6-trifluorophenyl)-(3,3,3-trifluoropropylsulfonyl)methyl]pyridine.
What is the SMILES notation for 2-chloro-4-[(2,3,6-trifluorophenyl)-(3,3,3-trifluoropropylsulfonyl)methyl]pyridine?
The canonical SMILES for 2-chloro-4-[(2,3,6-trifluorophenyl)-(3,3,3-trifluoropropylsulfonyl)methyl]pyridine is O=S(=O)(CCC(F)(F)F)C(c1ccnc(Cl)c1)c1c(F)ccc(F)c1F.
What is the InChIKey of 2-chloro-4-[(2,3,6-trifluorophenyl)-(3,3,3-trifluoropropylsulfonyl)methyl]pyridine?
The InChIKey is QERVPRALYJWWFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClF6NO2S/c16-11-7-8(3-5-23-11)14(26(24,25)6-4-15(20,21)22)12-9(17)1-2-10(18)13(12)19/h1-3,5,7,14H,4,6H2.
What are the key properties of 2-chloro-4-[(2,3,6-trifluorophenyl)-(3,3,3-trifluoropropylsulfonyl)methyl]pyridine?
2-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 2-chloro-4-[(2,3,6-trifluorophenyl)-(3,3,3-trifluoropropylsulfonyl)methyl]pyridine is sourced from PubChem (CID 89045610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).