2-(4-bromo-2-fluorophenyl)-2-[3-[3-(trifluoromethyl)diazirin-3-yl]piperidin-1-yl]acetic acid;2,2,2-trifluoroacetic acid

C17H15BrF7N3O4 — CID 167833708

About 2-(4-bromo-2-fluorophenyl)-2-[3-[3-(trifluoromethyl)diazirin-3-yl]piperidin-1-yl]acetic acid;2,2,2-trifluoroacetic acid

2-(4-bromo-2-fluorophenyl)-2-[3-[3-(trifluoromethyl)diazirin-3-yl]piperidin-1-yl]acetic acid;2,2,2-trifluoroacetic acid (PubChem CID 167833708) has the molecular formula C17H15BrF7N3O4 and a molecular weight of 538.21 g/mol. Its IUPAC name is 2-(4-bromo-2-fluorophenyl)-2-[3-[3-(trifluoromethyl)diazirin-3-yl]piperidin-1-yl]acetic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-(4-bromo-2-fluorophenyl)-2-[3-[3-(trifluoromethyl)diazirin-3-yl]piperidin-1-yl]acetic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 167833708
• Molecular Formula: C17H15BrF7N3O4
• Molecular Weight: 538.21 g/mol
• Exact Mass: 537.01
• IUPAC Name: 2-(4-bromo-2-fluorophenyl)-2-[3-[3-(trifluoromethyl)diazirin-3-yl]piperidin-1-yl]acetic acid;2,2,2-trifluoroacetic acid
• SMILES: O=C(O)C(F)(F)F.O=C(O)C(c1ccc(Br)cc1F)N1CCCC(C2(C(F)(F)F)N=N2)C1
• InChI: InChI=1S/C15H14BrF4N3O2.C2HF3O2/c16-9-3-4-10(11(17)6-9)12(13(24)25)23-5-1-2-8(7-23)14(21-22-14)15(18,19)20;3-2(4,5)1(6)7/h3-4,6,8,12H,1-2,5,7H2,(H,24,25);(H,6,7)
• InChIKey: SFWYOUKQTWTTKI-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 102.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.21
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-fluorophenyl)-2-[3-[3-(trifluoromethyl)diazirin-3-yl]piperidin-1-yl]acetic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-(4-bromo-2-fluorophenyl)-2-[3-[3-(trifluoromethyl)diazirin-3-yl]piperidin-1-yl]acetic acid;2,2,2-trifluoroacetic acid (CID 167833708) is 2-(4-bromo-2-fluorophenyl)-2-[3-[3-(trifluoromethyl)diazirin-3-yl]piperidin-1-yl]acetic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-(4-bromo-2-fluorophenyl)-2-[3-[3-(trifluoromethyl)diazirin-3-yl]piperidin-1-yl]acetic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-(4-bromo-2-fluorophenyl)-2-[3-[3-(trifluoromethyl)diazirin-3-yl]piperidin-1-yl]acetic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(O)C(c1ccc(Br)cc1F)N1CCCC(C2(C(F)(F)F)N=N2)C1.

What is the InChIKey of 2-(4-bromo-2-fluorophenyl)-2-[3-[3-(trifluoromethyl)diazirin-3-yl]piperidin-1-yl]acetic acid;2,2,2-trifluoroacetic acid?

The InChIKey is SFWYOUKQTWTTKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrF4N3O2.C2HF3O2/c16-9-3-4-10(11(17)6-9)12(13(24)25)23-5-1-2-8(7-23)14(21-22-14)15(18,19)20;3-2(4,5)1(6)7/h3-4,6,8,12H,1-2,5,7H2,(H,24,25);(H,6,7).

What are the key properties of 2-(4-bromo-2-fluorophenyl)-2-[3-[3-(trifluoromethyl)diazirin-3-yl]piperidin-1-yl]acetic acid;2,2,2-trifluoroacetic acid?

2-(4-bromo-2-fluorophenyl)-2-[3-[3-(trifluoromethyl)diazirin-3-yl]piperidin-1-yl]acetic acid;2,2,2-trifluoroacetic acid has a molecular weight of 538.21 g/mol, XLogP of 4.78, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-bromo-2-fluorophenyl)-2-[3-[3-(trifluoromethyl)diazirin-3-yl]piperidin-1-yl]acetic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 167833708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).