(3-bromo-4-fluorophenyl)methanamine;(4-fluoro-3-pyridin-4-ylphenyl)methanamine;pyridin-4-ylboronic acid;2,2,2-trifluoro-N-[(4-fluoro-3-piperidin-4-ylphenyl)methyl]acetamide;2,2,2-trifluoro-N-[(4-fluoro-3-pyridin-4-ylphenyl)methyl]acetamide;dihydrochloride

C52H52BBrCl2F10N8O4 — CID 161041541

About (3-bromo-4-fluorophenyl)methanamine;(4-fluoro-3-pyridin-4-ylphenyl)methanamine;pyridin-4-ylboronic acid;2,2,2-trifluoro-N-[(4-fluoro-3-piperidin-4-ylphenyl)methyl]acetamide;2,2,2-trifluoro-N-[(4-fluoro-3-pyridin-4-ylphenyl)methyl]acetamide;dihydrochloride

(3-bromo-4-fluorophenyl)methanamine;(4-fluoro-3-pyridin-4-ylphenyl)methanamine;pyridin-4-ylboronic acid;2,2,2-trifluoro-N-[(4-fluoro-3-piperidin-4-ylphenyl)methyl]acetamide;2,2,2-trifluoro-N-[(4-fluoro-3-pyridin-4-ylphenyl)methyl]acetamide;dihydrochloride (PubChem CID 161041541) has the molecular formula C52H52BBrCl2F10N8O4 and a molecular weight of 1204.64 g/mol. Its IUPAC name is (3-bromo-4-fluorophenyl)methanamine;(4-fluoro-3-pyridin-4-ylphenyl)methanamine;pyridin-4-ylboronic acid;2,2,2-trifluoro-N-[(4-fluoro-3-piperidin-4-ylphenyl)methyl]acetamide;2,2,2-trifluoro-N-[(4-fluoro-3-pyridin-4-ylphenyl)methyl]acetamide;dihydrochloride.

Molecular Properties

• Compound Name: (3-bromo-4-fluorophenyl)methanamine;(4-fluoro-3-pyridin-4-ylphenyl)methanamine;pyridin-4-ylboronic acid;2,2,2-trifluoro-N-[(4-fluoro-3-piperidin-4-ylphenyl)methyl]acetamide;2,2,2-trifluoro-N-[(4-fluoro-3-pyridin-4-ylphenyl)methyl]acetamide;dihydrochloride
• PubChem CID: 161041541
• Molecular Formula: C52H52BBrCl2F10N8O4
• Molecular Weight: 1204.64 g/mol
• Exact Mass: 1202.26
• IUPAC Name: (3-bromo-4-fluorophenyl)methanamine;(4-fluoro-3-pyridin-4-ylphenyl)methanamine;pyridin-4-ylboronic acid;2,2,2-trifluoro-N-[(4-fluoro-3-piperidin-4-ylphenyl)methyl]acetamide;2,2,2-trifluoro-N-[(4-fluoro-3-pyridin-4-ylphenyl)methyl]acetamide;dihydrochloride
• SMILES: Cl.Cl.NCc1ccc(F)c(-c2ccncc2)c1.NCc1ccc(F)c(Br)c1.O=C(NCc1ccc(F)c(-c2ccncc2)c1)C(F)(F)F.O=C(NCc1ccc(F)c(C2CCNCC2)c1)C(F)(F)F.OB(O)c1ccncc1
• InChI: InChI=1S/C14H16F4N2O.C14H10F4N2O.C12H11FN2.C7H7BrFN.C5H6BNO2.2ClH/c2*15-12-2-1-9(8-20-13(21)14(16,17)18)7-11(12)10-3-5-19-6-4-10;13-12-2-1-9(8-14)7-11(12)10-3-5-15-6-4-10;8-6-3-5(4-10)1-2-7(6)9;8-6(9)5-1-3-7-4-2-5;;/h1-2,7,10,19H,3-6,8H2,(H,20,21);1-7H,8H2,(H,20,21);1-7H,8,14H2;1-3H,4,10H2;1-4,8-9H;2*1H
• InChIKey: HQMGSCGFFQKMKJ-UHFFFAOYSA-N
• XLogP: 9.54
• TPSA: 201.40 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1204.64
LogP ≤ 5	9.54
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3-bromo-4-fluorophenyl)methanamine;(4-fluoro-3-pyridin-4-ylphenyl)methanamine;pyridin-4-ylboronic acid;2,2,2-trifluoro-N-[(4-fluoro-3-piperidin-4-ylphenyl)methyl]acetamide;2,2,2-trifluoro-N-[(4-fluoro-3-pyridin-4-ylphenyl)methyl]acetamide;dihydrochloride?

The IUPAC name of (3-bromo-4-fluorophenyl)methanamine;(4-fluoro-3-pyridin-4-ylphenyl)methanamine;pyridin-4-ylboronic acid;2,2,2-trifluoro-N-[(4-fluoro-3-piperidin-4-ylphenyl)methyl]acetamide;2,2,2-trifluoro-N-[(4-fluoro-3-pyridin-4-ylphenyl)methyl]acetamide;dihydrochloride (CID 161041541) is (3-bromo-4-fluorophenyl)methanamine;(4-fluoro-3-pyridin-4-ylphenyl)methanamine;pyridin-4-ylboronic acid;2,2,2-trifluoro-N-[(4-fluoro-3-piperidin-4-ylphenyl)methyl]acetamide;2,2,2-trifluoro-N-[(4-fluoro-3-pyridin-4-ylphenyl)methyl]acetamide;dihydrochloride.

What is the SMILES notation for (3-bromo-4-fluorophenyl)methanamine;(4-fluoro-3-pyridin-4-ylphenyl)methanamine;pyridin-4-ylboronic acid;2,2,2-trifluoro-N-[(4-fluoro-3-piperidin-4-ylphenyl)methyl]acetamide;2,2,2-trifluoro-N-[(4-fluoro-3-pyridin-4-ylphenyl)methyl]acetamide;dihydrochloride?

The canonical SMILES for (3-bromo-4-fluorophenyl)methanamine;(4-fluoro-3-pyridin-4-ylphenyl)methanamine;pyridin-4-ylboronic acid;2,2,2-trifluoro-N-[(4-fluoro-3-piperidin-4-ylphenyl)methyl]acetamide;2,2,2-trifluoro-N-[(4-fluoro-3-pyridin-4-ylphenyl)methyl]acetamide;dihydrochloride is Cl.Cl.NCc1ccc(F)c(-c2ccncc2)c1.NCc1ccc(F)c(Br)c1.O=C(NCc1ccc(F)c(-c2ccncc2)c1)C(F)(F)F.O=C(NCc1ccc(F)c(C2CCNCC2)c1)C(F)(F)F.OB(O)c1ccncc1.

What is the InChIKey of (3-bromo-4-fluorophenyl)methanamine;(4-fluoro-3-pyridin-4-ylphenyl)methanamine;pyridin-4-ylboronic acid;2,2,2-trifluoro-N-[(4-fluoro-3-piperidin-4-ylphenyl)methyl]acetamide;2,2,2-trifluoro-N-[(4-fluoro-3-pyridin-4-ylphenyl)methyl]acetamide;dihydrochloride?

The InChIKey is HQMGSCGFFQKMKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F4N2O.C14H10F4N2O.C12H11FN2.C7H7BrFN.C5H6BNO2.2ClH/c2*15-12-2-1-9(8-20-13(21)14(16,17)18)7-11(12)10-3-5-19-6-4-10;13-12-2-1-9(8-14)7-11(12)10-3-5-15-6-4-10;8-6-3-5(4-10)1-2-7(6)9;8-6(9)5-1-3-7-4-2-5;;/h1-2,7,10,19H,3-6,8H2,(H,20,21);1-7H,8H2,(H,20,21);1-7H,8,14H2;1-3H,4,10H2;1-4,8-9H;2*1H.

What are the key properties of (3-bromo-4-fluorophenyl)methanamine;(4-fluoro-3-pyridin-4-ylphenyl)methanamine;pyridin-4-ylboronic acid;2,2,2-trifluoro-N-[(4-fluoro-3-piperidin-4-ylphenyl)methyl]acetamide;2,2,2-trifluoro-N-[(4-fluoro-3-pyridin-4-ylphenyl)methyl]acetamide;dihydrochloride?

(3-bromo-4-fluorophenyl)methanamine;(4-fluoro-3-pyridin-4-ylphenyl)methanamine;pyridin-4-ylboronic acid;2,2,2-trifluoro-N-[(4-fluoro-3-piperidin-4-ylphenyl)methyl]acetamide;2,2,2-trifluoro-N-[(4-fluoro-3-pyridin-4-ylphenyl)methyl]acetamide;dihydrochloride has a molecular weight of 1204.64 g/mol, XLogP of 9.54, 10 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3-bromo-4-fluorophenyl)methanamine;(4-fluoro-3-pyridin-4-ylphenyl)methanamine;pyridin-4-ylboronic acid;2,2,2-trifluoro-N-[(4-fluoro-3-piperidin-4-ylphenyl)methyl]acetamide;2,2,2-trifluoro-N-[(4-fluoro-3-pyridin-4-ylphenyl)methyl]acetamide;dihydrochloride is sourced from PubChem (CID 161041541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).