(1Z)-N-[6-[(4-bromophenyl)methyl]-2,3,4,5-tetrahydropyridin-1-ium-1-yl]-3,5-bis(trifluoromethyl)benzenecarboximidate

C21H17BrF6N2O — CID 135063241

About (1Z)-N-[6-[(4-bromophenyl)methyl]-2,3,4,5-tetrahydropyridin-1-ium-1-yl]-3,5-bis(trifluoromethyl)benzenecarboximidate

(1Z)-N-[6-[(4-bromophenyl)methyl]-2,3,4,5-tetrahydropyridin-1-ium-1-yl]-3,5-bis(trifluoromethyl)benzenecarboximidate (PubChem CID 135063241) has the molecular formula C21H17BrF6N2O and a molecular weight of 507.27 g/mol. Its IUPAC name is (1Z)-N-[6-[(4-bromophenyl)methyl]-2,3,4,5-tetrahydropyridin-1-ium-1-yl]-3,5-bis(trifluoromethyl)benzenecarboximidate.

Molecular Properties

• Compound Name: (1Z)-N-[6-[(4-bromophenyl)methyl]-2,3,4,5-tetrahydropyridin-1-ium-1-yl]-3,5-bis(trifluoromethyl)benzenecarboximidate
• PubChem CID: 135063241
• Molecular Formula: C21H17BrF6N2O
• Molecular Weight: 507.27 g/mol
• Exact Mass: 506.04
• IUPAC Name: (1Z)-N-[6-[(4-bromophenyl)methyl]-2,3,4,5-tetrahydropyridin-1-ium-1-yl]-3,5-bis(trifluoromethyl)benzenecarboximidate
• SMILES: [O-]/C(=N\[N+]1=C(Cc2ccc(Br)cc2)CCCC1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C21H17BrF6N2O/c22-17-6-4-13(5-7-17)9-18-3-1-2-8-30(18)29-19(31)14-10-15(20(23,24)25)12-16(11-14)21(26,27)28/h4-7,10-12H,1-3,8-9H2
• InChIKey: JEFPRBUIFMKNNA-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 38.43 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.27
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1Z)-N-[6-[(4-bromophenyl)methyl]-2,3,4,5-tetrahydropyridin-1-ium-1-yl]-3,5-bis(trifluoromethyl)benzenecarboximidate?

The IUPAC name of (1Z)-N-[6-[(4-bromophenyl)methyl]-2,3,4,5-tetrahydropyridin-1-ium-1-yl]-3,5-bis(trifluoromethyl)benzenecarboximidate (CID 135063241) is (1Z)-N-[6-[(4-bromophenyl)methyl]-2,3,4,5-tetrahydropyridin-1-ium-1-yl]-3,5-bis(trifluoromethyl)benzenecarboximidate.

What is the SMILES notation for (1Z)-N-[6-[(4-bromophenyl)methyl]-2,3,4,5-tetrahydropyridin-1-ium-1-yl]-3,5-bis(trifluoromethyl)benzenecarboximidate?

The canonical SMILES for (1Z)-N-[6-[(4-bromophenyl)methyl]-2,3,4,5-tetrahydropyridin-1-ium-1-yl]-3,5-bis(trifluoromethyl)benzenecarboximidate is [O-]/C(=N\[N+]1=C(Cc2ccc(Br)cc2)CCCC1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.

What is the InChIKey of (1Z)-N-[6-[(4-bromophenyl)methyl]-2,3,4,5-tetrahydropyridin-1-ium-1-yl]-3,5-bis(trifluoromethyl)benzenecarboximidate?

The InChIKey is JEFPRBUIFMKNNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrF6N2O/c22-17-6-4-13(5-7-17)9-18-3-1-2-8-30(18)29-19(31)14-10-15(20(23,24)25)12-16(11-14)21(26,27)28/h4-7,10-12H,1-3,8-9H2.

What are the key properties of (1Z)-N-[6-[(4-bromophenyl)methyl]-2,3,4,5-tetrahydropyridin-1-ium-1-yl]-3,5-bis(trifluoromethyl)benzenecarboximidate?

(1Z)-N-[6-[(4-bromophenyl)methyl]-2,3,4,5-tetrahydropyridin-1-ium-1-yl]-3,5-bis(trifluoromethyl)benzenecarboximidate has a molecular weight of 507.27 g/mol, XLogP of 5.39, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (1Z)-N-[6-[(4-bromophenyl)methyl]-2,3,4,5-tetrahydropyridin-1-ium-1-yl]-3,5-bis(trifluoromethyl)benzenecarboximidate is sourced from PubChem (CID 135063241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).