4-bromo-2-fluoro-1-iodobenzene;4-(4-bromo-2-fluorophenyl)-1-methylpyrazole;bis(6-fluoro-5-[1-[3-fluoro-4-(1-methylpyrazol-4-yl)phenyl]piperidin-4-yl]-5H-imidazo[5,1-a]isoindole);6-fluoro-5-piperidin-4-yl-5H-imidazo[5,1-a]isoindole;bis(2,2,2-trifluoroacetic acid)

C85H75Br2F13IN15O4 — CID 158357158

IUPAC4-bromo-2-fluoro-1-iodobenzene;4-(4-bromo-2-fluorophenyl)-1-methylpyrazole;bis(6-fluoro-5-[1-[3-fluoro-4-(1-methylpyrazol-4-yl)phenyl]piperidin-4-yl]-5H-imidazo[5,1-a]isoindole);6-fluoro-5-piperidin-4-yl-5H-imidazo[5,1-a]isoindole;bis(2,2,2-trifluoroacetic acid)
SMILESCn1cc(-c2ccc(Br)cc2F)cn1.Cn1cc(-c2ccc(N3CCC(C4c5c(F)cccc5-c5cncn54)CC3)cc2F)cn1.Cn1cc(-c2ccc(N3CCC(C4c5c(F)cccc5-c5cncn54)CC3)cc2F)cn1.Fc1cc(Br)ccc1I.Fc1cccc2c1C(C1CCNCC1)n1cncc1-2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/2C25H23F2N5.C15H16FN3.C10H8BrFN2.C6H3BrFI.2C2HF3O2/c2*1-30-14-17(12-29-30)19-6-5-18(11-22(19)27)31-9-7-16(8-10-31)25-24-20(3-2-4-21(24)26)23-13-28-15-32(23)25;16-12-3-1-2-11-13-8-18-9-19(13)15(14(11)12)10-4-6-17-7-5-10;1-14-6-7(5-13-14)9-3-2-8(11)4-10(9)12;7-4-1-2-6(9)5(8)3-4;2*3-2(4,5)1(6)7/h2*2-6,11-16,25H,7-10H2,1H3;1-3,8-10,15,17H,4-7H2;2-6H,1H3;1-3H;2*(H,6,7)
InChIKeyLRQLJCGVUQKSLP-UHFFFAOYSA-N
MW1904.32 g/mol
LogP20.14
Rot. Bonds8

About 4-bromo-2-fluoro-1-iodobenzene;4-(4-bromo-2-fluorophenyl)-1-methylpyrazole;bis(6-fluoro-5-[1-[3-fluoro-4-(1-methylpyrazol-4-yl)phenyl]piperidin-4-yl]-5H-imidazo[5,1-a]isoindole);6-fluoro-5-piperidin-4-yl-5H-imidazo[5,1-a]isoindole;bis(2,2,2-trifluoroacetic acid)

4-bromo-2-fluoro-1-iodobenzene;4-(4-bromo-2-fluorophenyl)-1-methylpyrazole;bis(6-fluoro-5-[1-[3-fluoro-4-(1-methylpyrazol-4-yl)phenyl]piperidin-4-yl]-5H-imidazo[5,1-a]isoindole);6-fluoro-5-piperidin-4-yl-5H-imidazo[5,1-a]isoindole;bis(2,2,2-trifluoroacetic acid) (PubChem CID 158357158) has the molecular formula C85H75Br2F13IN15O4 and a molecular weight of 1904.32 g/mol. Its IUPAC name is 4-bromo-2-fluoro-1-iodobenzene;4-(4-bromo-2-fluorophenyl)-1-methylpyrazole;bis(6-fluoro-5-[1-[3-fluoro-4-(1-methylpyrazol-4-yl)phenyl]piperidin-4-yl]-5H-imidazo[5,1-a]isoindole);6-fluoro-5-piperidin-4-yl-5H-imidazo[5,1-a]isoindole;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name4-bromo-2-fluoro-1-iodobenzene;4-(4-bromo-2-fluorophenyl)-1-methylpyrazole;bis(6-fluoro-5-[1-[3-fluoro-4-(1-methylpyrazol-4-yl)phenyl]piperidin-4-yl]-5H-imidazo[5,1-a]isoindole);6-fluoro-5-piperidin-4-yl-5H-imidazo[5,1-a]isoindole;bis(2,2,2-trifluoroacetic acid)
PubChem CID158357158
Molecular FormulaC85H75Br2F13IN15O4
Molecular Weight1904.32 g/mol
Exact Mass1901.33
IUPAC Name4-bromo-2-fluoro-1-iodobenzene;4-(4-bromo-2-fluorophenyl)-1-methylpyrazole;bis(6-fluoro-5-[1-[3-fluoro-4-(1-methylpyrazol-4-yl)phenyl]piperidin-4-yl]-5H-imidazo[5,1-a]isoindole);6-fluoro-5-piperidin-4-yl-5H-imidazo[5,1-a]isoindole;bis(2,2,2-trifluoroacetic acid)
SMILESCn1cc(-c2ccc(Br)cc2F)cn1.Cn1cc(-c2ccc(N3CCC(C4c5c(F)cccc5-c5cncn54)CC3)cc2F)cn1.Cn1cc(-c2ccc(N3CCC(C4c5c(F)cccc5-c5cncn54)CC3)cc2F)cn1.Fc1cc(Br)ccc1I.Fc1cccc2c1C(C1CCNCC1)n1cncc1-2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/2C25H23F2N5.C15H16FN3.C10H8BrFN2.C6H3BrFI.2C2HF3O2/c2*1-30-14-17(12-29-30)19-6-5-18(11-22(19)27)31-9-7-16(8-10-31)25-24-20(3-2-4-21(24)26)23-13-28-15-32(23)25;16-12-3-1-2-11-13-8-18-9-19(13)15(14(11)12)10-4-6-17-7-5-10;1-14-6-7(5-13-14)9-3-2-8(11)4-10(9)12;7-4-1-2-6(9)5(8)3-4;2*3-2(4,5)1(6)7/h2*2-6,11-16,25H,7-10H2,1H3;1-3,8-10,15,17H,4-7H2;2-6H,1H3;1-3H;2*(H,6,7)
InChIKeyLRQLJCGVUQKSLP-UHFFFAOYSA-N
XLogP20.14
TPSA200.03 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds8
Heavy Atoms120
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001904.32
LogP ≤ 520.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-fluoro-1-iodobenzene;4-(4-bromo-2-fluorophenyl)-1-methylpyrazole;bis(6-fluoro-5-[1-[3-fluoro-4-(1-methylpyrazol-4-yl)phenyl]piperidin-4-yl]-5H-imidazo[5,1-a]isoindole);6-fluoro-5-piperidin-4-yl-5H-imidazo[5,1-a]isoindole;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 4-bromo-2-fluoro-1-iodobenzene;4-(4-bromo-2-fluorophenyl)-1-methylpyrazole;bis(6-fluoro-5-[1-[3-fluoro-4-(1-methylpyrazol-4-yl)phenyl]piperidin-4-yl]-5H-imidazo[5,1-a]isoindole);6-fluoro-5-piperidin-4-yl-5H-imidazo[5,1-a]isoindole;bis(2,2,2-trifluoroacetic acid) (CID 158357158) is 4-bromo-2-fluoro-1-iodobenzene;4-(4-bromo-2-fluorophenyl)-1-methylpyrazole;bis(6-fluoro-5-[1-[3-fluoro-4-(1-methylpyrazol-4-yl)phenyl]piperidin-4-yl]-5H-imidazo[5,1-a]isoindole);6-fluoro-5-piperidin-4-yl-5H-imidazo[5,1-a]isoindole;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 4-bromo-2-fluoro-1-iodobenzene;4-(4-bromo-2-fluorophenyl)-1-methylpyrazole;bis(6-fluoro-5-[1-[3-fluoro-4-(1-methylpyrazol-4-yl)phenyl]piperidin-4-yl]-5H-imidazo[5,1-a]isoindole);6-fluoro-5-piperidin-4-yl-5H-imidazo[5,1-a]isoindole;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 4-bromo-2-fluoro-1-iodobenzene;4-(4-bromo-2-fluorophenyl)-1-methylpyrazole;bis(6-fluoro-5-[1-[3-fluoro-4-(1-methylpyrazol-4-yl)phenyl]piperidin-4-yl]-5H-imidazo[5,1-a]isoindole);6-fluoro-5-piperidin-4-yl-5H-imidazo[5,1-a]isoindole;bis(2,2,2-trifluoroacetic acid) is Cn1cc(-c2ccc(Br)cc2F)cn1.Cn1cc(-c2ccc(N3CCC(C4c5c(F)cccc5-c5cncn54)CC3)cc2F)cn1.Cn1cc(-c2ccc(N3CCC(C4c5c(F)cccc5-c5cncn54)CC3)cc2F)cn1.Fc1cc(Br)ccc1I.Fc1cccc2c1C(C1CCNCC1)n1cncc1-2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 4-bromo-2-fluoro-1-iodobenzene;4-(4-bromo-2-fluorophenyl)-1-methylpyrazole;bis(6-fluoro-5-[1-[3-fluoro-4-(1-methylpyrazol-4-yl)phenyl]piperidin-4-yl]-5H-imidazo[5,1-a]isoindole);6-fluoro-5-piperidin-4-yl-5H-imidazo[5,1-a]isoindole;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is LRQLJCGVUQKSLP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C25H23F2N5.C15H16FN3.C10H8BrFN2.C6H3BrFI.2C2HF3O2/c2*1-30-14-17(12-29-30)19-6-5-18(11-22(19)27)31-9-7-16(8-10-31)25-24-20(3-2-4-21(24)26)23-13-28-15-32(23)25;16-12-3-1-2-11-13-8-18-9-19(13)15(14(11)12)10-4-6-17-7-5-10;1-14-6-7(5-13-14)9-3-2-8(11)4-10(9)12;7-4-1-2-6(9)5(8)3-4;2*3-2(4,5)1(6)7/h2*2-6,11-16,25H,7-10H2,1H3;1-3,8-10,15,17H,4-7H2;2-6H,1H3;1-3H;2*(H,6,7).
What are the key properties of 4-bromo-2-fluoro-1-iodobenzene;4-(4-bromo-2-fluorophenyl)-1-methylpyrazole;bis(6-fluoro-5-[1-[3-fluoro-4-(1-methylpyrazol-4-yl)phenyl]piperidin-4-yl]-5H-imidazo[5,1-a]isoindole);6-fluoro-5-piperidin-4-yl-5H-imidazo[5,1-a]isoindole;bis(2,2,2-trifluoroacetic acid)?
4-bromo-2-fluoro-1-iodobenzene;4-(4-bromo-2-fluorophenyl)-1-methylpyrazole;bis(6-fluoro-5-[1-[3-fluoro-4-(1-methylpyrazol-4-yl)phenyl]piperidin-4-yl]-5H-imidazo[5,1-a]isoindole);6-fluoro-5-piperidin-4-yl-5H-imidazo[5,1-a]isoindole;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 1904.32 g/mol, XLogP of 20.14, 8 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-fluoro-1-iodobenzene;4-(4-bromo-2-fluorophenyl)-1-methylpyrazole;bis(6-fluoro-5-[1-[3-fluoro-4-(1-methylpyrazol-4-yl)phenyl]piperidin-4-yl]-5H-imidazo[5,1-a]isoindole);6-fluoro-5-piperidin-4-yl-5H-imidazo[5,1-a]isoindole;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 158357158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).