(4-bromo-2,6-difluorophenyl)methanamine;[2,6-difluoro-4-(2-methylindazol-4-yl)phenyl]methanamine;2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole

C36H38BBrF4N6O2 — CID 159074121

IUPAC(4-bromo-2,6-difluorophenyl)methanamine;[2,6-difluoro-4-(2-methylindazol-4-yl)phenyl]methanamine;2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
SMILESCn1cc2c(-c3cc(F)c(CN)c(F)c3)cccc2n1.Cn1cc2c(B3OC(C)(C)C(C)(C)O3)cccc2n1.NCc1c(F)cc(Br)cc1F
InChIInChI=1S/C15H13F2N3.C14H19BN2O2.C7H6BrF2N/c1-20-8-12-10(3-2-4-15(12)19-20)9-5-13(16)11(7-18)14(17)6-9;1-13(2)14(3,4)19-15(18-13)11-7-6-8-12-10(11)9-17(5)16-12;8-4-1-6(9)5(3-11)7(10)2-4/h2-6,8H,7,18H2,1H3;6-9H,1-5H3;1-2H,3,11H2
InChIKeyKAAPKVVWGSRZCD-UHFFFAOYSA-N
MW753.45 g/mol
LogP7.04
Rot. Bonds4

About (4-bromo-2,6-difluorophenyl)methanamine;[2,6-difluoro-4-(2-methylindazol-4-yl)phenyl]methanamine;2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole

(4-bromo-2,6-difluorophenyl)methanamine;[2,6-difluoro-4-(2-methylindazol-4-yl)phenyl]methanamine;2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole (PubChem CID 159074121) has the molecular formula C36H38BBrF4N6O2 and a molecular weight of 753.45 g/mol. Its IUPAC name is (4-bromo-2,6-difluorophenyl)methanamine;[2,6-difluoro-4-(2-methylindazol-4-yl)phenyl]methanamine;2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole.

Molecular Properties

Compound Name(4-bromo-2,6-difluorophenyl)methanamine;[2,6-difluoro-4-(2-methylindazol-4-yl)phenyl]methanamine;2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
PubChem CID159074121
Molecular FormulaC36H38BBrF4N6O2
Molecular Weight753.45 g/mol
Exact Mass752.23
IUPAC Name(4-bromo-2,6-difluorophenyl)methanamine;[2,6-difluoro-4-(2-methylindazol-4-yl)phenyl]methanamine;2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
SMILESCn1cc2c(-c3cc(F)c(CN)c(F)c3)cccc2n1.Cn1cc2c(B3OC(C)(C)C(C)(C)O3)cccc2n1.NCc1c(F)cc(Br)cc1F
InChIInChI=1S/C15H13F2N3.C14H19BN2O2.C7H6BrF2N/c1-20-8-12-10(3-2-4-15(12)19-20)9-5-13(16)11(7-18)14(17)6-9;1-13(2)14(3,4)19-15(18-13)11-7-6-8-12-10(11)9-17(5)16-12;8-4-1-6(9)5(3-11)7(10)2-4/h2-6,8H,7,18H2,1H3;6-9H,1-5H3;1-2H,3,11H2
InChIKeyKAAPKVVWGSRZCD-UHFFFAOYSA-N
XLogP7.04
TPSA106.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.45
LogP ≤ 57.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-Bromo-2-[[3-(trifluoromethyl)phenyl]methyl]indazole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[[3-(trifluoromethyl)phenyl]methyl]indazole
CID 87302327
3-Bromoaniline;3-[1-(3-isocyanophenyl)indazol-6-yl]aniline;1-(3-isocyanophenyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
CID 157068285
6-Bromo-3-fluoro-1-methylindazole;3-fluoro-1-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
CID 157571318
6-bromo-1,3-dimethylindazole;6-bromo-3-methyl-1H-isoindole;1,3-dimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
CID 157925695
6-bromo-1H-isoindole;6-bromo-1-propan-2-ylindazole;1-propan-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
CID 158264218
6-Bromo-2-methylindazole;2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
CID 158565348
9-Bromo-10-phenylanthracene;1-[4-(10-phenylanthracen-9-yl)phenyl]indazole;1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indazole
CID 159015320
5-Bromo-1,6-dimethylindazole;1,6-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
CID 159628051
6-Bromo-3-fluoro-1-methylindazole;6-bromo-1-methylindazole;3-fluoro-1-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
CID 161280365
5-Bromopyridin-3-amine;5-[1-(3-isocyanophenyl)indazol-6-yl]pyridin-3-amine;1-(3-isocyanophenyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
CID 161315724
6-bromo-1H-indazole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;6-(1-tritylpyrazol-4-yl)-1H-indazole
CID 161485425
5-bromo-6-fluoro-1H-indazole;4-bromo-5-fluoro-2-methylaniline;5-bromo-6-fluoro-1-methylindazole;6-fluoro-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
CID 161589374

Frequently Asked Questions

What is the IUPAC name of (4-bromo-2,6-difluorophenyl)methanamine;[2,6-difluoro-4-(2-methylindazol-4-yl)phenyl]methanamine;2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole?
The IUPAC name of (4-bromo-2,6-difluorophenyl)methanamine;[2,6-difluoro-4-(2-methylindazol-4-yl)phenyl]methanamine;2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole (CID 159074121) is (4-bromo-2,6-difluorophenyl)methanamine;[2,6-difluoro-4-(2-methylindazol-4-yl)phenyl]methanamine;2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole.
What is the SMILES notation for (4-bromo-2,6-difluorophenyl)methanamine;[2,6-difluoro-4-(2-methylindazol-4-yl)phenyl]methanamine;2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole?
The canonical SMILES for (4-bromo-2,6-difluorophenyl)methanamine;[2,6-difluoro-4-(2-methylindazol-4-yl)phenyl]methanamine;2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole is Cn1cc2c(-c3cc(F)c(CN)c(F)c3)cccc2n1.Cn1cc2c(B3OC(C)(C)C(C)(C)O3)cccc2n1.NCc1c(F)cc(Br)cc1F.
What is the InChIKey of (4-bromo-2,6-difluorophenyl)methanamine;[2,6-difluoro-4-(2-methylindazol-4-yl)phenyl]methanamine;2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole?
The InChIKey is KAAPKVVWGSRZCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F2N3.C14H19BN2O2.C7H6BrF2N/c1-20-8-12-10(3-2-4-15(12)19-20)9-5-13(16)11(7-18)14(17)6-9;1-13(2)14(3,4)19-15(18-13)11-7-6-8-12-10(11)9-17(5)16-12;8-4-1-6(9)5(3-11)7(10)2-4/h2-6,8H,7,18H2,1H3;6-9H,1-5H3;1-2H,3,11H2.
What are the key properties of (4-bromo-2,6-difluorophenyl)methanamine;[2,6-difluoro-4-(2-methylindazol-4-yl)phenyl]methanamine;2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole?
(4-bromo-2,6-difluorophenyl)methanamine;[2,6-difluoro-4-(2-methylindazol-4-yl)phenyl]methanamine;2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole has a molecular weight of 753.45 g/mol, XLogP of 7.04, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-2,6-difluorophenyl)methanamine;[2,6-difluoro-4-(2-methylindazol-4-yl)phenyl]methanamine;2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole is sourced from PubChem (CID 159074121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).