4-chloro-N-[2-(6-chloro-3-pyridinyl)ethyl]-2-fluoroaniline;4-chloro-N-[2-[6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]methyl]-3-pyridinyl]ethyl]-2-fluoroaniline;2-(6-chloro-3-pyridinyl)acetaldehyde;2-(6-chloro-3-pyridinyl)ethanol

C49H45Cl5F2N8O2S2 — CID 161169880

About 4-chloro-N-[2-(6-chloro-3-pyridinyl)ethyl]-2-fluoroaniline;4-chloro-N-[2-[6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]methyl]-3-pyridinyl]ethyl]-2-fluoroaniline;2-(6-chloro-3-pyridinyl)acetaldehyde;2-(6-chloro-3-pyridinyl)ethanol

4-chloro-N-[2-(6-chloro-3-pyridinyl)ethyl]-2-fluoroaniline;4-chloro-N-[2-[6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]methyl]-3-pyridinyl]ethyl]-2-fluoroaniline;2-(6-chloro-3-pyridinyl)acetaldehyde;2-(6-chloro-3-pyridinyl)ethanol (PubChem CID 161169880) has the molecular formula C49H45Cl5F2N8O2S2 and a molecular weight of 1057.35 g/mol. Its IUPAC name is 4-chloro-N-[2-(6-chloro-3-pyridinyl)ethyl]-2-fluoroaniline;4-chloro-N-[2-[6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]methyl]-3-pyridinyl]ethyl]-2-fluoroaniline;2-(6-chloro-3-pyridinyl)acetaldehyde;2-(6-chloro-3-pyridinyl)ethanol.

Molecular Properties

• Compound Name: 4-chloro-N-[2-(6-chloro-3-pyridinyl)ethyl]-2-fluoroaniline;4-chloro-N-[2-[6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]methyl]-3-pyridinyl]ethyl]-2-fluoroaniline;2-(6-chloro-3-pyridinyl)acetaldehyde;2-(6-chloro-3-pyridinyl)ethanol
• PubChem CID: 161169880
• Molecular Formula: C49H45Cl5F2N8O2S2
• Molecular Weight: 1057.35 g/mol
• Exact Mass: 1054.15
• IUPAC Name: 4-chloro-N-[2-(6-chloro-3-pyridinyl)ethyl]-2-fluoroaniline;4-chloro-N-[2-[6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]methyl]-3-pyridinyl]ethyl]-2-fluoroaniline;2-(6-chloro-3-pyridinyl)acetaldehyde;2-(6-chloro-3-pyridinyl)ethanol
• SMILES: Cc1nc(C)c(-c2csc(Cc3ccc(CCNc4ccc(Cl)cc4F)cn3)n2)s1.Fc1cc(Cl)ccc1NCCc1ccc(Cl)nc1.O=CCc1ccc(Cl)nc1.OCCc1ccc(Cl)nc1
• InChI: InChI=1S/C22H20ClFN4S2.C13H11Cl2FN2.C7H8ClNO.C7H6ClNO/c1-13-22(30-14(2)27-13)20-12-29-21(28-20)10-17-5-3-15(11-26-17)7-8-25-19-6-4-16(23)9-18(19)24;14-10-2-3-12(11(16)7-10)17-6-5-9-1-4-13(15)18-8-9;2*8-7-2-1-6(3-4-10)5-9-7/h3-6,9,11-12,25H,7-8,10H2,1-2H3;1-4,7-8,17H,5-6H2;1-2,5,10H,3-4H2;1-2,4-5H,3H2
• InChIKey: URAQSDIJEZWCPN-UHFFFAOYSA-N
• XLogP: 13.24
• TPSA: 138.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1057.35
LogP ≤ 5	13.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-(6-chloro-3-pyridinyl)ethyl]-2-fluoroaniline;4-chloro-N-[2-[6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]methyl]-3-pyridinyl]ethyl]-2-fluoroaniline;2-(6-chloro-3-pyridinyl)acetaldehyde;2-(6-chloro-3-pyridinyl)ethanol?

The IUPAC name of 4-chloro-N-[2-(6-chloro-3-pyridinyl)ethyl]-2-fluoroaniline;4-chloro-N-[2-[6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]methyl]-3-pyridinyl]ethyl]-2-fluoroaniline;2-(6-chloro-3-pyridinyl)acetaldehyde;2-(6-chloro-3-pyridinyl)ethanol (CID 161169880) is 4-chloro-N-[2-(6-chloro-3-pyridinyl)ethyl]-2-fluoroaniline;4-chloro-N-[2-[6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]methyl]-3-pyridinyl]ethyl]-2-fluoroaniline;2-(6-chloro-3-pyridinyl)acetaldehyde;2-(6-chloro-3-pyridinyl)ethanol.

What is the SMILES notation for 4-chloro-N-[2-(6-chloro-3-pyridinyl)ethyl]-2-fluoroaniline;4-chloro-N-[2-[6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]methyl]-3-pyridinyl]ethyl]-2-fluoroaniline;2-(6-chloro-3-pyridinyl)acetaldehyde;2-(6-chloro-3-pyridinyl)ethanol?

The canonical SMILES for 4-chloro-N-[2-(6-chloro-3-pyridinyl)ethyl]-2-fluoroaniline;4-chloro-N-[2-[6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]methyl]-3-pyridinyl]ethyl]-2-fluoroaniline;2-(6-chloro-3-pyridinyl)acetaldehyde;2-(6-chloro-3-pyridinyl)ethanol is Cc1nc(C)c(-c2csc(Cc3ccc(CCNc4ccc(Cl)cc4F)cn3)n2)s1.Fc1cc(Cl)ccc1NCCc1ccc(Cl)nc1.O=CCc1ccc(Cl)nc1.OCCc1ccc(Cl)nc1.

What is the InChIKey of 4-chloro-N-[2-(6-chloro-3-pyridinyl)ethyl]-2-fluoroaniline;4-chloro-N-[2-[6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]methyl]-3-pyridinyl]ethyl]-2-fluoroaniline;2-(6-chloro-3-pyridinyl)acetaldehyde;2-(6-chloro-3-pyridinyl)ethanol?

The InChIKey is URAQSDIJEZWCPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClFN4S2.C13H11Cl2FN2.C7H8ClNO.C7H6ClNO/c1-13-22(30-14(2)27-13)20-12-29-21(28-20)10-17-5-3-15(11-26-17)7-8-25-19-6-4-16(23)9-18(19)24;14-10-2-3-12(11(16)7-10)17-6-5-9-1-4-13(15)18-8-9;2*8-7-2-1-6(3-4-10)5-9-7/h3-6,9,11-12,25H,7-8,10H2,1-2H3;1-4,7-8,17H,5-6H2;1-2,5,10H,3-4H2;1-2,4-5H,3H2.

What are the key properties of 4-chloro-N-[2-(6-chloro-3-pyridinyl)ethyl]-2-fluoroaniline;4-chloro-N-[2-[6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]methyl]-3-pyridinyl]ethyl]-2-fluoroaniline;2-(6-chloro-3-pyridinyl)acetaldehyde;2-(6-chloro-3-pyridinyl)ethanol?

4-chloro-N-[2-(6-chloro-3-pyridinyl)ethyl]-2-fluoroaniline;4-chloro-N-[2-[6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]methyl]-3-pyridinyl]ethyl]-2-fluoroaniline;2-(6-chloro-3-pyridinyl)acetaldehyde;2-(6-chloro-3-pyridinyl)ethanol has a molecular weight of 1057.35 g/mol, XLogP of 13.24, 15 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-[2-(6-chloro-3-pyridinyl)ethyl]-2-fluoroaniline;4-chloro-N-[2-[6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]methyl]-3-pyridinyl]ethyl]-2-fluoroaniline;2-(6-chloro-3-pyridinyl)acetaldehyde;2-(6-chloro-3-pyridinyl)ethanol is sourced from PubChem (CID 161169880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).