6-(3-bromopropoxy)-7-propyl-3-(trifluoromethyl)-1,2-benzoxazole;ethanamine;N-ethyl-3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propan-1-amine;oxolane

C36H51BrF6N4O5 — CID 161353116

About 6-(3-bromopropoxy)-7-propyl-3-(trifluoromethyl)-1,2-benzoxazole;ethanamine;N-ethyl-3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propan-1-amine;oxolane

6-(3-bromopropoxy)-7-propyl-3-(trifluoromethyl)-1,2-benzoxazole;ethanamine;N-ethyl-3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propan-1-amine;oxolane (PubChem CID 161353116) has the molecular formula C36H51BrF6N4O5 and a molecular weight of 813.72 g/mol. Its IUPAC name is 6-(3-bromopropoxy)-7-propyl-3-(trifluoromethyl)-1,2-benzoxazole;ethanamine;N-ethyl-3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propan-1-amine;oxolane.

Molecular Properties

• Compound Name: 6-(3-bromopropoxy)-7-propyl-3-(trifluoromethyl)-1,2-benzoxazole;ethanamine;N-ethyl-3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propan-1-amine;oxolane
• PubChem CID: 161353116
• Molecular Formula: C36H51BrF6N4O5
• Molecular Weight: 813.72 g/mol
• Exact Mass: 812.29
• IUPAC Name: 6-(3-bromopropoxy)-7-propyl-3-(trifluoromethyl)-1,2-benzoxazole;ethanamine;N-ethyl-3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propan-1-amine;oxolane
• SMILES: C1CCOC1.CCCc1c(OCCCBr)ccc2c(C(F)(F)F)noc12.CCCc1c(OCCCNCC)ccc2c(C(F)(F)F)noc12.CCN
• InChI: InChI=1S/C16H21F3N2O2.C14H15BrF3NO2.C4H8O.C2H7N/c1-3-6-11-13(22-10-5-9-20-4-2)8-7-12-14(11)23-21-15(12)16(17,18)19;1-2-4-9-11(20-8-3-7-15)6-5-10-12(9)21-19-13(10)14(16,17)18;1-2-4-5-3-1;1-2-3/h7-8,20H,3-6,9-10H2,1-2H3;5-6H,2-4,7-8H2,1H3;1-4H2;2-3H2,1H3
• InChIKey: VOEJZNSITWBOPW-UHFFFAOYSA-N
• XLogP: 9.90
• TPSA: 117.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	813.72
LogP ≤ 5	9.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-(3-bromopropoxy)-7-propyl-3-(trifluoromethyl)-1,2-benzoxazole;ethanamine;N-ethyl-3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propan-1-amine;oxolane?

The IUPAC name of 6-(3-bromopropoxy)-7-propyl-3-(trifluoromethyl)-1,2-benzoxazole;ethanamine;N-ethyl-3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propan-1-amine;oxolane (CID 161353116) is 6-(3-bromopropoxy)-7-propyl-3-(trifluoromethyl)-1,2-benzoxazole;ethanamine;N-ethyl-3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propan-1-amine;oxolane.

What is the SMILES notation for 6-(3-bromopropoxy)-7-propyl-3-(trifluoromethyl)-1,2-benzoxazole;ethanamine;N-ethyl-3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propan-1-amine;oxolane?

The canonical SMILES for 6-(3-bromopropoxy)-7-propyl-3-(trifluoromethyl)-1,2-benzoxazole;ethanamine;N-ethyl-3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propan-1-amine;oxolane is C1CCOC1.CCCc1c(OCCCBr)ccc2c(C(F)(F)F)noc12.CCCc1c(OCCCNCC)ccc2c(C(F)(F)F)noc12.CCN.

What is the InChIKey of 6-(3-bromopropoxy)-7-propyl-3-(trifluoromethyl)-1,2-benzoxazole;ethanamine;N-ethyl-3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propan-1-amine;oxolane?

The InChIKey is VOEJZNSITWBOPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3N2O2.C14H15BrF3NO2.C4H8O.C2H7N/c1-3-6-11-13(22-10-5-9-20-4-2)8-7-12-14(11)23-21-15(12)16(17,18)19;1-2-4-9-11(20-8-3-7-15)6-5-10-12(9)21-19-13(10)14(16,17)18;1-2-4-5-3-1;1-2-3/h7-8,20H,3-6,9-10H2,1-2H3;5-6H,2-4,7-8H2,1H3;1-4H2;2-3H2,1H3.

What are the key properties of 6-(3-bromopropoxy)-7-propyl-3-(trifluoromethyl)-1,2-benzoxazole;ethanamine;N-ethyl-3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propan-1-amine;oxolane?

6-(3-bromopropoxy)-7-propyl-3-(trifluoromethyl)-1,2-benzoxazole;ethanamine;N-ethyl-3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propan-1-amine;oxolane has a molecular weight of 813.72 g/mol, XLogP of 9.90, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(3-bromopropoxy)-7-propyl-3-(trifluoromethyl)-1,2-benzoxazole;ethanamine;N-ethyl-3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propan-1-amine;oxolane is sourced from PubChem (CID 161353116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).