1-bromo-3-(difluoromethyl)-5-fluorobenzene;1-[3-bromo-5-(difluoromethyl)phenyl]piperazine;tert-butyl 4-[3-bromo-5-(difluoromethyl)phenyl]piperazine-1-carboxylate;tert-butyl 4-[3-(difluoromethyl)-5-[(1-phenyl-1,2,4-triazol-3-yl)amino]phenyl]piperazine-1-carboxylate;N-[3-(difluoromethyl)-5-piperazin-1-ylphenyl]-1-phenyl-1,2,4-triazol-3-amine

C77H86Br3F11N16O4 — CID 158465955

About 1-bromo-3-(difluoromethyl)-5-fluorobenzene;1-[3-bromo-5-(difluoromethyl)phenyl]piperazine;tert-butyl 4-[3-bromo-5-(difluoromethyl)phenyl]piperazine-1-carboxylate;tert-butyl 4-[3-(difluoromethyl)-5-[(1-phenyl-1,2,4-triazol-3-yl)amino]phenyl]piperazine-1-carboxylate;N-[3-(difluoromethyl)-5-piperazin-1-ylphenyl]-1-phenyl-1,2,4-triazol-3-amine

1-bromo-3-(difluoromethyl)-5-fluorobenzene;1-[3-bromo-5-(difluoromethyl)phenyl]piperazine;tert-butyl 4-[3-bromo-5-(difluoromethyl)phenyl]piperazine-1-carboxylate;tert-butyl 4-[3-(difluoromethyl)-5-[(1-phenyl-1,2,4-triazol-3-yl)amino]phenyl]piperazine-1-carboxylate;N-[3-(difluoromethyl)-5-piperazin-1-ylphenyl]-1-phenyl-1,2,4-triazol-3-amine (PubChem CID 158465955) has the molecular formula C77H86Br3F11N16O4 and a molecular weight of 1748.33 g/mol. Its IUPAC name is 1-bromo-3-(difluoromethyl)-5-fluorobenzene;1-[3-bromo-5-(difluoromethyl)phenyl]piperazine;tert-butyl 4-[3-bromo-5-(difluoromethyl)phenyl]piperazine-1-carboxylate;tert-butyl 4-[3-(difluoromethyl)-5-[(1-phenyl-1,2,4-triazol-3-yl)amino]phenyl]piperazine-1-carboxylate;N-[3-(difluoromethyl)-5-piperazin-1-ylphenyl]-1-phenyl-1,2,4-triazol-3-amine.

Molecular Properties

• Compound Name: 1-bromo-3-(difluoromethyl)-5-fluorobenzene;1-[3-bromo-5-(difluoromethyl)phenyl]piperazine;tert-butyl 4-[3-bromo-5-(difluoromethyl)phenyl]piperazine-1-carboxylate;tert-butyl 4-[3-(difluoromethyl)-5-[(1-phenyl-1,2,4-triazol-3-yl)amino]phenyl]piperazine-1-carboxylate;N-[3-(difluoromethyl)-5-piperazin-1-ylphenyl]-1-phenyl-1,2,4-triazol-3-amine
• PubChem CID: 158465955
• Molecular Formula: C77H86Br3F11N16O4
• Molecular Weight: 1748.33 g/mol
• Exact Mass: 1744.44
• IUPAC Name: 1-bromo-3-(difluoromethyl)-5-fluorobenzene;1-[3-bromo-5-(difluoromethyl)phenyl]piperazine;tert-butyl 4-[3-bromo-5-(difluoromethyl)phenyl]piperazine-1-carboxylate;tert-butyl 4-[3-(difluoromethyl)-5-[(1-phenyl-1,2,4-triazol-3-yl)amino]phenyl]piperazine-1-carboxylate;N-[3-(difluoromethyl)-5-piperazin-1-ylphenyl]-1-phenyl-1,2,4-triazol-3-amine
• SMILES: CC(C)(C)OC(=O)N1CCN(c2cc(Br)cc(C(F)F)c2)CC1.CC(C)(C)OC(=O)N1CCN(c2cc(Nc3ncn(-c4ccccc4)n3)cc(C(F)F)c2)CC1.FC(F)c1cc(Br)cc(N2CCNCC2)c1.FC(F)c1cc(Nc2ncn(-c3ccccc3)n2)cc(N2CCNCC2)c1.Fc1cc(Br)cc(C(F)F)c1
• InChI: InChI=1S/C24H28F2N6O2.C19H20F2N6.C16H21BrF2N2O2.C11H13BrF2N2.C7H4BrF3/c1-24(2,3)34-23(33)31-11-9-30(10-12-31)20-14-17(21(25)26)13-18(15-20)28-22-27-16-32(29-22)19-7-5-4-6-8-19;20-18(21)14-10-15(12-17(11-14)26-8-6-22-7-9-26)24-19-23-13-27(25-19)16-4-2-1-3-5-16;1-16(2,3)23-15(22)21-6-4-20(5-7-21)13-9-11(14(18)19)8-12(17)10-13;12-9-5-8(11(13)14)6-10(7-9)16-3-1-15-2-4-16;8-5-1-4(7(10)11)2-6(9)3-5/h4-8,13-16,21H,9-12H2,1-3H3,(H,28,29);1-5,10-13,18,22H,6-9H2,(H,24,25);8-10,14H,4-7H2,1-3H3;5-7,11,15H,1-4H2;1-3,7H
• InChIKey: HFTDXDXEJBFBAX-UHFFFAOYSA-N
• XLogP: 19.13
• TPSA: 181.58 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 15
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1748.33
LogP ≤ 5	19.13
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-(difluoromethyl)-5-fluorobenzene;1-[3-bromo-5-(difluoromethyl)phenyl]piperazine;tert-butyl 4-[3-bromo-5-(difluoromethyl)phenyl]piperazine-1-carboxylate;tert-butyl 4-[3-(difluoromethyl)-5-[(1-phenyl-1,2,4-triazol-3-yl)amino]phenyl]piperazine-1-carboxylate;N-[3-(difluoromethyl)-5-piperazin-1-ylphenyl]-1-phenyl-1,2,4-triazol-3-amine?

The IUPAC name of 1-bromo-3-(difluoromethyl)-5-fluorobenzene;1-[3-bromo-5-(difluoromethyl)phenyl]piperazine;tert-butyl 4-[3-bromo-5-(difluoromethyl)phenyl]piperazine-1-carboxylate;tert-butyl 4-[3-(difluoromethyl)-5-[(1-phenyl-1,2,4-triazol-3-yl)amino]phenyl]piperazine-1-carboxylate;N-[3-(difluoromethyl)-5-piperazin-1-ylphenyl]-1-phenyl-1,2,4-triazol-3-amine (CID 158465955) is 1-bromo-3-(difluoromethyl)-5-fluorobenzene;1-[3-bromo-5-(difluoromethyl)phenyl]piperazine;tert-butyl 4-[3-bromo-5-(difluoromethyl)phenyl]piperazine-1-carboxylate;tert-butyl 4-[3-(difluoromethyl)-5-[(1-phenyl-1,2,4-triazol-3-yl)amino]phenyl]piperazine-1-carboxylate;N-[3-(difluoromethyl)-5-piperazin-1-ylphenyl]-1-phenyl-1,2,4-triazol-3-amine.

What is the SMILES notation for 1-bromo-3-(difluoromethyl)-5-fluorobenzene;1-[3-bromo-5-(difluoromethyl)phenyl]piperazine;tert-butyl 4-[3-bromo-5-(difluoromethyl)phenyl]piperazine-1-carboxylate;tert-butyl 4-[3-(difluoromethyl)-5-[(1-phenyl-1,2,4-triazol-3-yl)amino]phenyl]piperazine-1-carboxylate;N-[3-(difluoromethyl)-5-piperazin-1-ylphenyl]-1-phenyl-1,2,4-triazol-3-amine?

The canonical SMILES for 1-bromo-3-(difluoromethyl)-5-fluorobenzene;1-[3-bromo-5-(difluoromethyl)phenyl]piperazine;tert-butyl 4-[3-bromo-5-(difluoromethyl)phenyl]piperazine-1-carboxylate;tert-butyl 4-[3-(difluoromethyl)-5-[(1-phenyl-1,2,4-triazol-3-yl)amino]phenyl]piperazine-1-carboxylate;N-[3-(difluoromethyl)-5-piperazin-1-ylphenyl]-1-phenyl-1,2,4-triazol-3-amine is CC(C)(C)OC(=O)N1CCN(c2cc(Br)cc(C(F)F)c2)CC1.CC(C)(C)OC(=O)N1CCN(c2cc(Nc3ncn(-c4ccccc4)n3)cc(C(F)F)c2)CC1.FC(F)c1cc(Br)cc(N2CCNCC2)c1.FC(F)c1cc(Nc2ncn(-c3ccccc3)n2)cc(N2CCNCC2)c1.Fc1cc(Br)cc(C(F)F)c1.

What is the InChIKey of 1-bromo-3-(difluoromethyl)-5-fluorobenzene;1-[3-bromo-5-(difluoromethyl)phenyl]piperazine;tert-butyl 4-[3-bromo-5-(difluoromethyl)phenyl]piperazine-1-carboxylate;tert-butyl 4-[3-(difluoromethyl)-5-[(1-phenyl-1,2,4-triazol-3-yl)amino]phenyl]piperazine-1-carboxylate;N-[3-(difluoromethyl)-5-piperazin-1-ylphenyl]-1-phenyl-1,2,4-triazol-3-amine?

The InChIKey is HFTDXDXEJBFBAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F2N6O2.C19H20F2N6.C16H21BrF2N2O2.C11H13BrF2N2.C7H4BrF3/c1-24(2,3)34-23(33)31-11-9-30(10-12-31)20-14-17(21(25)26)13-18(15-20)28-22-27-16-32(29-22)19-7-5-4-6-8-19;20-18(21)14-10-15(12-17(11-14)26-8-6-22-7-9-26)24-19-23-13-27(25-19)16-4-2-1-3-5-16;1-16(2,3)23-15(22)21-6-4-20(5-7-21)13-9-11(14(18)19)8-12(17)10-13;12-9-5-8(11(13)14)6-10(7-9)16-3-1-15-2-4-16;8-5-1-4(7(10)11)2-6(9)3-5/h4-8,13-16,21H,9-12H2,1-3H3,(H,28,29);1-5,10-13,18,22H,6-9H2,(H,24,25);8-10,14H,4-7H2,1-3H3;5-7,11,15H,1-4H2;1-3,7H.

What are the key properties of 1-bromo-3-(difluoromethyl)-5-fluorobenzene;1-[3-bromo-5-(difluoromethyl)phenyl]piperazine;tert-butyl 4-[3-bromo-5-(difluoromethyl)phenyl]piperazine-1-carboxylate;tert-butyl 4-[3-(difluoromethyl)-5-[(1-phenyl-1,2,4-triazol-3-yl)amino]phenyl]piperazine-1-carboxylate;N-[3-(difluoromethyl)-5-piperazin-1-ylphenyl]-1-phenyl-1,2,4-triazol-3-amine?

1-bromo-3-(difluoromethyl)-5-fluorobenzene;1-[3-bromo-5-(difluoromethyl)phenyl]piperazine;tert-butyl 4-[3-bromo-5-(difluoromethyl)phenyl]piperazine-1-carboxylate;tert-butyl 4-[3-(difluoromethyl)-5-[(1-phenyl-1,2,4-triazol-3-yl)amino]phenyl]piperazine-1-carboxylate;N-[3-(difluoromethyl)-5-piperazin-1-ylphenyl]-1-phenyl-1,2,4-triazol-3-amine has a molecular weight of 1748.33 g/mol, XLogP of 19.13, 15 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 1-bromo-3-(difluoromethyl)-5-fluorobenzene;1-[3-bromo-5-(difluoromethyl)phenyl]piperazine;tert-butyl 4-[3-bromo-5-(difluoromethyl)phenyl]piperazine-1-carboxylate;tert-butyl 4-[3-(difluoromethyl)-5-[(1-phenyl-1,2,4-triazol-3-yl)amino]phenyl]piperazine-1-carboxylate;N-[3-(difluoromethyl)-5-piperazin-1-ylphenyl]-1-phenyl-1,2,4-triazol-3-amine is sourced from PubChem (CID 158465955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).