1-(2-bromoethoxy)-2-(trifluoromethyl)benzene;1-(4-fluorophenyl)-N-[(4-methylpiperidin-4-yl)methyl]-1-pyridin-2-ylmethanamine;1-(4-fluorophenyl)-N-[[4-methyl-1-[2-[2-(trifluoromethyl)phenoxy]ethyl]piperidin-4-yl]methyl]-1-pyridin-2-ylmethanamine

C56H63BrF8N6O2 — CID 158920397

About 1-(2-bromoethoxy)-2-(trifluoromethyl)benzene;1-(4-fluorophenyl)-N-[(4-methylpiperidin-4-yl)methyl]-1-pyridin-2-ylmethanamine;1-(4-fluorophenyl)-N-[[4-methyl-1-[2-[2-(trifluoromethyl)phenoxy]ethyl]piperidin-4-yl]methyl]-1-pyridin-2-ylmethanamine

1-(2-bromoethoxy)-2-(trifluoromethyl)benzene;1-(4-fluorophenyl)-N-[(4-methylpiperidin-4-yl)methyl]-1-pyridin-2-ylmethanamine;1-(4-fluorophenyl)-N-[[4-methyl-1-[2-[2-(trifluoromethyl)phenoxy]ethyl]piperidin-4-yl]methyl]-1-pyridin-2-ylmethanamine (PubChem CID 158920397) has the molecular formula C56H63BrF8N6O2 and a molecular weight of 1084.05 g/mol. Its IUPAC name is 1-(2-bromoethoxy)-2-(trifluoromethyl)benzene;1-(4-fluorophenyl)-N-[(4-methylpiperidin-4-yl)methyl]-1-pyridin-2-ylmethanamine;1-(4-fluorophenyl)-N-[[4-methyl-1-[2-[2-(trifluoromethyl)phenoxy]ethyl]piperidin-4-yl]methyl]-1-pyridin-2-ylmethanamine.

Molecular Properties

• Compound Name: 1-(2-bromoethoxy)-2-(trifluoromethyl)benzene;1-(4-fluorophenyl)-N-[(4-methylpiperidin-4-yl)methyl]-1-pyridin-2-ylmethanamine;1-(4-fluorophenyl)-N-[[4-methyl-1-[2-[2-(trifluoromethyl)phenoxy]ethyl]piperidin-4-yl]methyl]-1-pyridin-2-ylmethanamine
• PubChem CID: 158920397
• Molecular Formula: C56H63BrF8N6O2
• Molecular Weight: 1084.05 g/mol
• Exact Mass: 1082.41
• IUPAC Name: 1-(2-bromoethoxy)-2-(trifluoromethyl)benzene;1-(4-fluorophenyl)-N-[(4-methylpiperidin-4-yl)methyl]-1-pyridin-2-ylmethanamine;1-(4-fluorophenyl)-N-[[4-methyl-1-[2-[2-(trifluoromethyl)phenoxy]ethyl]piperidin-4-yl]methyl]-1-pyridin-2-ylmethanamine
• SMILES: CC1(CNC(c2ccc(F)cc2)c2ccccn2)CCN(CCOc2ccccc2C(F)(F)F)CC1.CC1(CNC(c2ccc(F)cc2)c2ccccn2)CCNCC1.FC(F)(F)c1ccccc1OCCBr
• InChI: InChI=1S/C28H31F4N3O.C19H24FN3.C9H8BrF3O/c1-27(20-34-26(24-7-4-5-15-33-24)21-9-11-22(29)12-10-21)13-16-35(17-14-27)18-19-36-25-8-3-2-6-23(25)28(30,31)32;1-19(9-12-21-13-10-19)14-23-18(17-4-2-3-11-22-17)15-5-7-16(20)8-6-15;10-5-6-14-8-4-2-1-3-7(8)9(11,12)13/h2-12,15,26,34H,13-14,16-20H2,1H3;2-8,11,18,21,23H,9-10,12-14H2,1H3;1-4H,5-6H2
• InChIKey: JHTNNKMUADZLAL-UHFFFAOYSA-N
• XLogP: 12.87
• TPSA: 83.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1084.05
LogP ≤ 5	12.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromoethoxy)-2-(trifluoromethyl)benzene;1-(4-fluorophenyl)-N-[(4-methylpiperidin-4-yl)methyl]-1-pyridin-2-ylmethanamine;1-(4-fluorophenyl)-N-[[4-methyl-1-[2-[2-(trifluoromethyl)phenoxy]ethyl]piperidin-4-yl]methyl]-1-pyridin-2-ylmethanamine?

The IUPAC name of 1-(2-bromoethoxy)-2-(trifluoromethyl)benzene;1-(4-fluorophenyl)-N-[(4-methylpiperidin-4-yl)methyl]-1-pyridin-2-ylmethanamine;1-(4-fluorophenyl)-N-[[4-methyl-1-[2-[2-(trifluoromethyl)phenoxy]ethyl]piperidin-4-yl]methyl]-1-pyridin-2-ylmethanamine (CID 158920397) is 1-(2-bromoethoxy)-2-(trifluoromethyl)benzene;1-(4-fluorophenyl)-N-[(4-methylpiperidin-4-yl)methyl]-1-pyridin-2-ylmethanamine;1-(4-fluorophenyl)-N-[[4-methyl-1-[2-[2-(trifluoromethyl)phenoxy]ethyl]piperidin-4-yl]methyl]-1-pyridin-2-ylmethanamine.

What is the SMILES notation for 1-(2-bromoethoxy)-2-(trifluoromethyl)benzene;1-(4-fluorophenyl)-N-[(4-methylpiperidin-4-yl)methyl]-1-pyridin-2-ylmethanamine;1-(4-fluorophenyl)-N-[[4-methyl-1-[2-[2-(trifluoromethyl)phenoxy]ethyl]piperidin-4-yl]methyl]-1-pyridin-2-ylmethanamine?

The canonical SMILES for 1-(2-bromoethoxy)-2-(trifluoromethyl)benzene;1-(4-fluorophenyl)-N-[(4-methylpiperidin-4-yl)methyl]-1-pyridin-2-ylmethanamine;1-(4-fluorophenyl)-N-[[4-methyl-1-[2-[2-(trifluoromethyl)phenoxy]ethyl]piperidin-4-yl]methyl]-1-pyridin-2-ylmethanamine is CC1(CNC(c2ccc(F)cc2)c2ccccn2)CCN(CCOc2ccccc2C(F)(F)F)CC1.CC1(CNC(c2ccc(F)cc2)c2ccccn2)CCNCC1.FC(F)(F)c1ccccc1OCCBr.

What is the InChIKey of 1-(2-bromoethoxy)-2-(trifluoromethyl)benzene;1-(4-fluorophenyl)-N-[(4-methylpiperidin-4-yl)methyl]-1-pyridin-2-ylmethanamine;1-(4-fluorophenyl)-N-[[4-methyl-1-[2-[2-(trifluoromethyl)phenoxy]ethyl]piperidin-4-yl]methyl]-1-pyridin-2-ylmethanamine?

The InChIKey is JHTNNKMUADZLAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F4N3O.C19H24FN3.C9H8BrF3O/c1-27(20-34-26(24-7-4-5-15-33-24)21-9-11-22(29)12-10-21)13-16-35(17-14-27)18-19-36-25-8-3-2-6-23(25)28(30,31)32;1-19(9-12-21-13-10-19)14-23-18(17-4-2-3-11-22-17)15-5-7-16(20)8-6-15;10-5-6-14-8-4-2-1-3-7(8)9(11,12)13/h2-12,15,26,34H,13-14,16-20H2,1H3;2-8,11,18,21,23H,9-10,12-14H2,1H3;1-4H,5-6H2.

What are the key properties of 1-(2-bromoethoxy)-2-(trifluoromethyl)benzene;1-(4-fluorophenyl)-N-[(4-methylpiperidin-4-yl)methyl]-1-pyridin-2-ylmethanamine;1-(4-fluorophenyl)-N-[[4-methyl-1-[2-[2-(trifluoromethyl)phenoxy]ethyl]piperidin-4-yl]methyl]-1-pyridin-2-ylmethanamine?

1-(2-bromoethoxy)-2-(trifluoromethyl)benzene;1-(4-fluorophenyl)-N-[(4-methylpiperidin-4-yl)methyl]-1-pyridin-2-ylmethanamine;1-(4-fluorophenyl)-N-[[4-methyl-1-[2-[2-(trifluoromethyl)phenoxy]ethyl]piperidin-4-yl]methyl]-1-pyridin-2-ylmethanamine has a molecular weight of 1084.05 g/mol, XLogP of 12.87, 17 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-bromoethoxy)-2-(trifluoromethyl)benzene;1-(4-fluorophenyl)-N-[(4-methylpiperidin-4-yl)methyl]-1-pyridin-2-ylmethanamine;1-(4-fluorophenyl)-N-[[4-methyl-1-[2-[2-(trifluoromethyl)phenoxy]ethyl]piperidin-4-yl]methyl]-1-pyridin-2-ylmethanamine is sourced from PubChem (CID 158920397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).