N-[[2-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(cyclohexen-1-yl)ethanamine

C23H26BrClFNO2 — CID 66535369

About N-[[2-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(cyclohexen-1-yl)ethanamine

N-[[2-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(cyclohexen-1-yl)ethanamine (PubChem CID 66535369) has the molecular formula C23H26BrClFNO2 and a molecular weight of 482.82 g/mol. Its IUPAC name is N-[[2-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(cyclohexen-1-yl)ethanamine.

Molecular Properties

• Compound Name: N-[[2-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(cyclohexen-1-yl)ethanamine
• PubChem CID: 66535369
• Molecular Formula: C23H26BrClFNO2
• Molecular Weight: 482.82 g/mol
• Exact Mass: 481.08
• IUPAC Name: N-[[2-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(cyclohexen-1-yl)ethanamine
• SMILES: COc1cc(CNCCC2=CCCCC2)c(Br)cc1OCc1c(F)cccc1Cl
• InChI: InChI=1S/C23H26BrClFNO2/c1-28-22-12-17(14-27-11-10-16-6-3-2-4-7-16)19(24)13-23(22)29-15-18-20(25)8-5-9-21(18)26/h5-6,8-9,12-13,27H,2-4,7,10-11,14-15H2,1H3
• InChIKey: UXZMJXUGYPVFOE-UHFFFAOYSA-N
• XLogP: 6.81
• TPSA: 30.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.82
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[2-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(cyclohexen-1-yl)ethanamine?

The IUPAC name of N-[[2-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(cyclohexen-1-yl)ethanamine (CID 66535369) is N-[[2-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(cyclohexen-1-yl)ethanamine.

What is the SMILES notation for N-[[2-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(cyclohexen-1-yl)ethanamine?

The canonical SMILES for N-[[2-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(cyclohexen-1-yl)ethanamine is COc1cc(CNCCC2=CCCCC2)c(Br)cc1OCc1c(F)cccc1Cl.

What is the InChIKey of N-[[2-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(cyclohexen-1-yl)ethanamine?

The InChIKey is UXZMJXUGYPVFOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26BrClFNO2/c1-28-22-12-17(14-27-11-10-16-6-3-2-4-7-16)19(24)13-23(22)29-15-18-20(25)8-5-9-21(18)26/h5-6,8-9,12-13,27H,2-4,7,10-11,14-15H2,1H3.

What are the key properties of N-[[2-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(cyclohexen-1-yl)ethanamine?

N-[[2-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(cyclohexen-1-yl)ethanamine has a molecular weight of 482.82 g/mol, XLogP of 6.81, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(cyclohexen-1-yl)ethanamine is sourced from PubChem (CID 66535369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).