4-bromo-3-fluoroaniline;2,6-difluoro-N-[3-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]benzamide;N-[(2,6-difluorophenyl)methyl]-3-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]aniline;3-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]aniline;[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]boronic acid

C58H44BBrF20N12O3 — CID 158217848

IUPAC4-bromo-3-fluoroaniline;2,6-difluoro-N-[3-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]benzamide;N-[(2,6-difluorophenyl)methyl]-3-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]aniline;3-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]aniline;[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]boronic acid
SMILESCn1nc(C(F)(F)F)cc1-c1ccc(N)cc1F.Cn1nc(C(F)(F)F)cc1-c1ccc(NC(=O)c2c(F)cccc2F)cc1F.Cn1nc(C(F)(F)F)cc1-c1ccc(NCc2c(F)cccc2F)cc1F.Cn1nc(C(F)(F)F)cc1B(O)O.Nc1ccc(Br)c(F)c1
InChIInChI=1S/C18H11F6N3O.C18H13F6N3.C11H9F4N3.C6H5BrFN.C5H6BF3N2O2/c1-27-14(8-15(26-27)18(22,23)24)10-6-5-9(7-13(10)21)25-17(28)16-11(19)3-2-4-12(16)20;1-27-16(8-17(26-27)18(22,23)24)11-6-5-10(7-15(11)21)25-9-12-13(19)3-2-4-14(12)20;1-18-9(5-10(17-18)11(13,14)15)7-3-2-6(16)4-8(7)12;7-5-2-1-4(9)3-6(5)8;1-11-4(6(12)13)2-3(10-11)5(7,8)9/h2-8H,1H3,(H,25,28);2-8,25H,9H2,1H3;2-5H,16H2,1H3;1-3H,9H2;2,12-13H,1H3
InChIKeyGCWMUNMJISKIHV-UHFFFAOYSA-N
MW1427.75 g/mol
LogP14.03
Rot. Bonds9

About 4-bromo-3-fluoroaniline;2,6-difluoro-N-[3-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]benzamide;N-[(2,6-difluorophenyl)methyl]-3-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]aniline;3-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]aniline;[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]boronic acid

4-bromo-3-fluoroaniline;2,6-difluoro-N-[3-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]benzamide;N-[(2,6-difluorophenyl)methyl]-3-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]aniline;3-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]aniline;[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]boronic acid (PubChem CID 158217848) has the molecular formula C58H44BBrF20N12O3 and a molecular weight of 1427.75 g/mol. Its IUPAC name is 4-bromo-3-fluoroaniline;2,6-difluoro-N-[3-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]benzamide;N-[(2,6-difluorophenyl)methyl]-3-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]aniline;3-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]aniline;[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]boronic acid.

Molecular Properties

Compound Name4-bromo-3-fluoroaniline;2,6-difluoro-N-[3-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]benzamide;N-[(2,6-difluorophenyl)methyl]-3-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]aniline;3-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]aniline;[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]boronic acid
PubChem CID158217848
Molecular FormulaC58H44BBrF20N12O3
Molecular Weight1427.75 g/mol
Exact Mass1426.26
IUPAC Name4-bromo-3-fluoroaniline;2,6-difluoro-N-[3-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]benzamide;N-[(2,6-difluorophenyl)methyl]-3-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]aniline;3-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]aniline;[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]boronic acid
SMILESCn1nc(C(F)(F)F)cc1-c1ccc(N)cc1F.Cn1nc(C(F)(F)F)cc1-c1ccc(NC(=O)c2c(F)cccc2F)cc1F.Cn1nc(C(F)(F)F)cc1-c1ccc(NCc2c(F)cccc2F)cc1F.Cn1nc(C(F)(F)F)cc1B(O)O.Nc1ccc(Br)c(F)c1
InChIInChI=1S/C18H11F6N3O.C18H13F6N3.C11H9F4N3.C6H5BrFN.C5H6BF3N2O2/c1-27-14(8-15(26-27)18(22,23)24)10-6-5-9(7-13(10)21)25-17(28)16-11(19)3-2-4-12(16)20;1-27-16(8-17(26-27)18(22,23)24)11-6-5-10(7-15(11)21)25-9-12-13(19)3-2-4-14(12)20;1-18-9(5-10(17-18)11(13,14)15)7-3-2-6(16)4-8(7)12;7-5-2-1-4(9)3-6(5)8;1-11-4(6(12)13)2-3(10-11)5(7,8)9/h2-8H,1H3,(H,25,28);2-8,25H,9H2,1H3;2-5H,16H2,1H3;1-3H,9H2;2,12-13H,1H3
InChIKeyGCWMUNMJISKIHV-UHFFFAOYSA-N
XLogP14.03
TPSA204.91 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms95
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001427.75
LogP ≤ 514.03
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-fluoroaniline;2,6-difluoro-N-[3-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]benzamide;N-[(2,6-difluorophenyl)methyl]-3-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]aniline;3-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]aniline;[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]boronic acid?
The IUPAC name of 4-bromo-3-fluoroaniline;2,6-difluoro-N-[3-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]benzamide;N-[(2,6-difluorophenyl)methyl]-3-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]aniline;3-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]aniline;[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]boronic acid (CID 158217848) is 4-bromo-3-fluoroaniline;2,6-difluoro-N-[3-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]benzamide;N-[(2,6-difluorophenyl)methyl]-3-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]aniline;3-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]aniline;[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]boronic acid.
What is the SMILES notation for 4-bromo-3-fluoroaniline;2,6-difluoro-N-[3-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]benzamide;N-[(2,6-difluorophenyl)methyl]-3-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]aniline;3-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]aniline;[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]boronic acid?
The canonical SMILES for 4-bromo-3-fluoroaniline;2,6-difluoro-N-[3-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]benzamide;N-[(2,6-difluorophenyl)methyl]-3-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]aniline;3-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]aniline;[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]boronic acid is Cn1nc(C(F)(F)F)cc1-c1ccc(N)cc1F.Cn1nc(C(F)(F)F)cc1-c1ccc(NC(=O)c2c(F)cccc2F)cc1F.Cn1nc(C(F)(F)F)cc1-c1ccc(NCc2c(F)cccc2F)cc1F.Cn1nc(C(F)(F)F)cc1B(O)O.Nc1ccc(Br)c(F)c1.
What is the InChIKey of 4-bromo-3-fluoroaniline;2,6-difluoro-N-[3-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]benzamide;N-[(2,6-difluorophenyl)methyl]-3-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]aniline;3-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]aniline;[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]boronic acid?
The InChIKey is GCWMUNMJISKIHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11F6N3O.C18H13F6N3.C11H9F4N3.C6H5BrFN.C5H6BF3N2O2/c1-27-14(8-15(26-27)18(22,23)24)10-6-5-9(7-13(10)21)25-17(28)16-11(19)3-2-4-12(16)20;1-27-16(8-17(26-27)18(22,23)24)11-6-5-10(7-15(11)21)25-9-12-13(19)3-2-4-14(12)20;1-18-9(5-10(17-18)11(13,14)15)7-3-2-6(16)4-8(7)12;7-5-2-1-4(9)3-6(5)8;1-11-4(6(12)13)2-3(10-11)5(7,8)9/h2-8H,1H3,(H,25,28);2-8,25H,9H2,1H3;2-5H,16H2,1H3;1-3H,9H2;2,12-13H,1H3.
What are the key properties of 4-bromo-3-fluoroaniline;2,6-difluoro-N-[3-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]benzamide;N-[(2,6-difluorophenyl)methyl]-3-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]aniline;3-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]aniline;[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]boronic acid?
4-bromo-3-fluoroaniline;2,6-difluoro-N-[3-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]benzamide;N-[(2,6-difluorophenyl)methyl]-3-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]aniline;3-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]aniline;[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]boronic acid has a molecular weight of 1427.75 g/mol, XLogP of 14.03, 9 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-fluoroaniline;2,6-difluoro-N-[3-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]benzamide;N-[(2,6-difluorophenyl)methyl]-3-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]aniline;3-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]aniline;[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]boronic acid is sourced from PubChem (CID 158217848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).