2-(2-chloro-6-fluorophenyl)-N-methyl-N-[(5-methyl-1H-imidazol-2-yl)methyl]ethanamine;bis(2,2,2-trifluoroacetic acid)

C18H19ClF7N3O4 — CID 154885257

About 2-(2-chloro-6-fluorophenyl)-N-methyl-N-[(5-methyl-1H-imidazol-2-yl)methyl]ethanamine;bis(2,2,2-trifluoroacetic acid)

2-(2-chloro-6-fluorophenyl)-N-methyl-N-[(5-methyl-1H-imidazol-2-yl)methyl]ethanamine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 154885257) has the molecular formula C18H19ClF7N3O4 and a molecular weight of 509.81 g/mol. Its IUPAC name is 2-(2-chloro-6-fluorophenyl)-N-methyl-N-[(5-methyl-1H-imidazol-2-yl)methyl]ethanamine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 2-(2-chloro-6-fluorophenyl)-N-methyl-N-[(5-methyl-1H-imidazol-2-yl)methyl]ethanamine;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 154885257
• Molecular Formula: C18H19ClF7N3O4
• Molecular Weight: 509.81 g/mol
• Exact Mass: 509.10
• IUPAC Name: 2-(2-chloro-6-fluorophenyl)-N-methyl-N-[(5-methyl-1H-imidazol-2-yl)methyl]ethanamine;bis(2,2,2-trifluoroacetic acid)
• SMILES: Cc1cnc(CN(C)CCc2c(F)cccc2Cl)[nH]1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C14H17ClFN3.2C2HF3O2/c1-10-8-17-14(18-10)9-19(2)7-6-11-12(15)4-3-5-13(11)16;2*3-2(4,5)1(6)7/h3-5,8H,6-7,9H2,1-2H3,(H,17,18);2*(H,6,7)
• InChIKey: SRSARORXYKJDEI-UHFFFAOYSA-N
• XLogP: 4.45
• TPSA: 106.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.81
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-6-fluorophenyl)-N-methyl-N-[(5-methyl-1H-imidazol-2-yl)methyl]ethanamine;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 2-(2-chloro-6-fluorophenyl)-N-methyl-N-[(5-methyl-1H-imidazol-2-yl)methyl]ethanamine;bis(2,2,2-trifluoroacetic acid) (CID 154885257) is 2-(2-chloro-6-fluorophenyl)-N-methyl-N-[(5-methyl-1H-imidazol-2-yl)methyl]ethanamine;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 2-(2-chloro-6-fluorophenyl)-N-methyl-N-[(5-methyl-1H-imidazol-2-yl)methyl]ethanamine;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 2-(2-chloro-6-fluorophenyl)-N-methyl-N-[(5-methyl-1H-imidazol-2-yl)methyl]ethanamine;bis(2,2,2-trifluoroacetic acid) is Cc1cnc(CN(C)CCc2c(F)cccc2Cl)[nH]1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 2-(2-chloro-6-fluorophenyl)-N-methyl-N-[(5-methyl-1H-imidazol-2-yl)methyl]ethanamine;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is SRSARORXYKJDEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClFN3.2C2HF3O2/c1-10-8-17-14(18-10)9-19(2)7-6-11-12(15)4-3-5-13(11)16;2*3-2(4,5)1(6)7/h3-5,8H,6-7,9H2,1-2H3,(H,17,18);2*(H,6,7).

What are the key properties of 2-(2-chloro-6-fluorophenyl)-N-methyl-N-[(5-methyl-1H-imidazol-2-yl)methyl]ethanamine;bis(2,2,2-trifluoroacetic acid)?

2-(2-chloro-6-fluorophenyl)-N-methyl-N-[(5-methyl-1H-imidazol-2-yl)methyl]ethanamine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 509.81 g/mol, XLogP of 4.45, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-chloro-6-fluorophenyl)-N-methyl-N-[(5-methyl-1H-imidazol-2-yl)methyl]ethanamine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 154885257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).