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

C58H66Br3F9N10O4 — CID 159505268

IUPAC1-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
SMILESCC(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.Fc1cc(Br)cc(C(F)F)c1
InChIInChI=1S/C24H28F2N6O2.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;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);8-10,14H,4-7H2,1-3H3;5-7,11,15H,1-4H2;1-3,7H
InChIKeyLZXFXPBYSABYSD-UHFFFAOYSA-N
MW1377.93 g/mol
LogP15.77
Rot. Bonds10

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

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 (PubChem CID 159505268) has the molecular formula C58H66Br3F9N10O4 and a molecular weight of 1377.93 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.

Molecular Properties

Compound Name1-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
PubChem CID159505268
Molecular FormulaC58H66Br3F9N10O4
Molecular Weight1377.93 g/mol
Exact Mass1374.27
IUPAC Name1-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
SMILESCC(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.Fc1cc(Br)cc(C(F)F)c1
InChIInChI=1S/C24H28F2N6O2.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;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);8-10,14H,4-7H2,1-3H3;5-7,11,15H,1-4H2;1-3,7H
InChIKeyLZXFXPBYSABYSD-UHFFFAOYSA-N
XLogP15.77
TPSA123.57 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001377.93
LogP ≤ 515.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 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 with MolForge

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Related Compounds

1-(3-bromo-5-methylphenyl)-4-methylpiperazine;N-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-1-phenyl-1,2,4-triazol-3-amine;1-phenyl-1,2,4-triazol-3-amine
CID 160117447
1-(3-bromo-2-fluoro-5-methylphenyl)-4-(oxetan-3-yl)piperazine;1,3-dibromo-2-fluoro-5-methylbenzene;1-(3,5-difluorophenyl)-N-[2-fluoro-5-methyl-3-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1,2,4-triazol-3-amine;1-(3,5-difluorophenyl)-1,2,4-triazol-3-amine;1-(oxetan-3-yl)piperidine
CID 157556404
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
1-bromo-3-methyl-5-nitrobenzene;tert-butyl 4-(3-amino-5-methylphenyl)piperidine-1-carboxylate;tert-butyl 4-[3-[[1-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]amino]-5-methylphenyl]piperidine-1-carboxylate;tert-butyl 4-(3-methyl-5-nitrophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate;1-(3,5-difluorophenyl)-N-(3-methyl-5-piperidin-4-ylphenyl)-1,2,4-triazol-3-amine
CID 159732419

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?
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 (CID 159505268) 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.
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?
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 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.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?
The InChIKey is LZXFXPBYSABYSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F2N6O2.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;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);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?
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 has a molecular weight of 1377.93 g/mol, XLogP of 15.77, 10 rotatable bonds, 2 hydrogen bond donors, and 12 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 is sourced from PubChem (CID 159505268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).