1-(bromomethyl)-2-fluoro-4-(trifluoromethyl)benzene;(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethanol;(S)-[(1S,2R)-5-ethenyl-1-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol;bromide

C54H54Br2F8N4O2 — CID 158364398

About 1-(bromomethyl)-2-fluoro-4-(trifluoromethyl)benzene;(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethanol;(S)-[(1S,2R)-5-ethenyl-1-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol;bromide

1-(bromomethyl)-2-fluoro-4-(trifluoromethyl)benzene;(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethanol;(S)-[(1S,2R)-5-ethenyl-1-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol;bromide (PubChem CID 158364398) has the molecular formula C54H54Br2F8N4O2 and a molecular weight of 1102.84 g/mol. Its IUPAC name is 1-(bromomethyl)-2-fluoro-4-(trifluoromethyl)benzene;(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethanol;(S)-[(1S,2R)-5-ethenyl-1-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol;bromide.

Molecular Properties

• Compound Name: 1-(bromomethyl)-2-fluoro-4-(trifluoromethyl)benzene;(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethanol;(S)-[(1S,2R)-5-ethenyl-1-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol;bromide
• PubChem CID: 158364398
• Molecular Formula: C54H54Br2F8N4O2
• Molecular Weight: 1102.84 g/mol
• Exact Mass: 1100.25
• IUPAC Name: 1-(bromomethyl)-2-fluoro-4-(trifluoromethyl)benzene;(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethanol;(S)-[(1S,2R)-5-ethenyl-1-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol;bromide
• SMILES: C=CC1CN2CCC1CC2[C@@H](O)c1ccnc2ccccc12.C=CC1C[N@+]2(Cc3ccc(C(F)(F)F)cc3F)CCC1C[C@@H]2[C@@H](O)c1ccnc2ccccc12.Fc1cc(C(F)(F)F)ccc1CBr.[Br-]
• InChI: InChI=1S/C27H27F4N2O.C19H22N2O.C8H5BrF4.BrH/c1-2-17-15-33(16-19-7-8-20(14-23(19)28)27(29,30)31)12-10-18(17)13-25(33)26(34)22-9-11-32-24-6-4-3-5-21(22)24;1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17;9-4-5-1-2-6(3-7(5)10)8(11,12)13;/h2-9,11,14,17-18,25-26,34H,1,10,12-13,15-16H2;2-7,9,13-14,18-19,22H,1,8,10-12H2;1-3H,4H2;1H/q+1;;;/p-1/t17?,18?,25-,26+,33+;13?,14?,18?,19-;;/m10../s1
• InChIKey: WUYZEZWUTKYSGH-NGCGEOCJSA-M
• XLogP: 9.95
• TPSA: 69.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1102.84
LogP ≤ 5	9.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(bromomethyl)-2-fluoro-4-(trifluoromethyl)benzene;(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethanol;(S)-[(1S,2R)-5-ethenyl-1-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol;bromide?

The IUPAC name of 1-(bromomethyl)-2-fluoro-4-(trifluoromethyl)benzene;(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethanol;(S)-[(1S,2R)-5-ethenyl-1-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol;bromide (CID 158364398) is 1-(bromomethyl)-2-fluoro-4-(trifluoromethyl)benzene;(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethanol;(S)-[(1S,2R)-5-ethenyl-1-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol;bromide.

What is the SMILES notation for 1-(bromomethyl)-2-fluoro-4-(trifluoromethyl)benzene;(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethanol;(S)-[(1S,2R)-5-ethenyl-1-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol;bromide?

The canonical SMILES for 1-(bromomethyl)-2-fluoro-4-(trifluoromethyl)benzene;(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethanol;(S)-[(1S,2R)-5-ethenyl-1-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol;bromide is C=CC1CN2CCC1CC2[C@@H](O)c1ccnc2ccccc12.C=CC1C[N@+]2(Cc3ccc(C(F)(F)F)cc3F)CCC1C[C@@H]2[C@@H](O)c1ccnc2ccccc12.Fc1cc(C(F)(F)F)ccc1CBr.[Br-].

What is the InChIKey of 1-(bromomethyl)-2-fluoro-4-(trifluoromethyl)benzene;(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethanol;(S)-[(1S,2R)-5-ethenyl-1-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol;bromide?

The InChIKey is WUYZEZWUTKYSGH-NGCGEOCJSA-M. The full InChI is InChI=1S/C27H27F4N2O.C19H22N2O.C8H5BrF4.BrH/c1-2-17-15-33(16-19-7-8-20(14-23(19)28)27(29,30)31)12-10-18(17)13-25(33)26(34)22-9-11-32-24-6-4-3-5-21(22)24;1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17;9-4-5-1-2-6(3-7(5)10)8(11,12)13;/h2-9,11,14,17-18,25-26,34H,1,10,12-13,15-16H2;2-7,9,13-14,18-19,22H,1,8,10-12H2;1-3H,4H2;1H/q+1;;;/p-1/t17?,18?,25-,26+,33+;13?,14?,18?,19-;;/m10../s1.

What are the key properties of 1-(bromomethyl)-2-fluoro-4-(trifluoromethyl)benzene;(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethanol;(S)-[(1S,2R)-5-ethenyl-1-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol;bromide?

1-(bromomethyl)-2-fluoro-4-(trifluoromethyl)benzene;(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethanol;(S)-[(1S,2R)-5-ethenyl-1-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol;bromide has a molecular weight of 1102.84 g/mol, XLogP of 9.95, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(bromomethyl)-2-fluoro-4-(trifluoromethyl)benzene;(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethanol;(S)-[(1S,2R)-5-ethenyl-1-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol;bromide is sourced from PubChem (CID 158364398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).