2,2,2-trichloroethyl 3-(5-chloro-15-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)-2-fluoropropanoate

C19H19Cl4FN2O2 — CID 51348327

About 2,2,2-trichloroethyl 3-(5-chloro-15-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)-2-fluoropropanoate

2,2,2-trichloroethyl 3-(5-chloro-15-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)-2-fluoropropanoate (PubChem CID 51348327) has the molecular formula C19H19Cl4FN2O2 and a molecular weight of 468.18 g/mol. Its IUPAC name is 2,2,2-trichloroethyl 3-(5-chloro-15-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)-2-fluoropropanoate.

Molecular Properties

• Compound Name: 2,2,2-trichloroethyl 3-(5-chloro-15-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)-2-fluoropropanoate
• PubChem CID: 51348327
• Molecular Formula: C19H19Cl4FN2O2
• Molecular Weight: 468.18 g/mol
• Exact Mass: 466.02
• IUPAC Name: 2,2,2-trichloroethyl 3-(5-chloro-15-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)-2-fluoropropanoate
• SMILES: CN1C2CCC1c1c(n(CC(F)C(=O)OCC(Cl)(Cl)Cl)c3ccc(Cl)cc13)C2
• InChI: InChI=1S/C19H19Cl4FN2O2/c1-25-11-3-5-15(25)17-12-6-10(20)2-4-14(12)26(16(17)7-11)8-13(24)18(27)28-9-19(21,22)23/h2,4,6,11,13,15H,3,5,7-9H2,1H3
• InChIKey: OSDBZZWORJEPFC-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 34.47 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.18
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl 3-(5-chloro-15-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)-2-fluoropropanoate?

The IUPAC name of 2,2,2-trichloroethyl 3-(5-chloro-15-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)-2-fluoropropanoate (CID 51348327) is 2,2,2-trichloroethyl 3-(5-chloro-15-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)-2-fluoropropanoate.

What is the SMILES notation for 2,2,2-trichloroethyl 3-(5-chloro-15-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)-2-fluoropropanoate?

The canonical SMILES for 2,2,2-trichloroethyl 3-(5-chloro-15-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)-2-fluoropropanoate is CN1C2CCC1c1c(n(CC(F)C(=O)OCC(Cl)(Cl)Cl)c3ccc(Cl)cc13)C2.

What is the InChIKey of 2,2,2-trichloroethyl 3-(5-chloro-15-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)-2-fluoropropanoate?

The InChIKey is OSDBZZWORJEPFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Cl4FN2O2/c1-25-11-3-5-15(25)17-12-6-10(20)2-4-14(12)26(16(17)7-11)8-13(24)18(27)28-9-19(21,22)23/h2,4,6,11,13,15H,3,5,7-9H2,1H3.

What are the key properties of 2,2,2-trichloroethyl 3-(5-chloro-15-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)-2-fluoropropanoate?

2,2,2-trichloroethyl 3-(5-chloro-15-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)-2-fluoropropanoate has a molecular weight of 468.18 g/mol, XLogP of 5.24, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,2-trichloroethyl 3-(5-chloro-15-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)-2-fluoropropanoate is sourced from PubChem (CID 51348327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).