1-bromo-2-iodo-4-(trifluoromethyl)benzene;4-[2-bromo-5-(trifluoromethyl)phenyl]pyridine;pyridin-4-ylboronic acid;[2-pyridin-4-yl-4-(trifluoromethyl)phenyl]boronic acid

C36H25B2Br2F9IN3O4 — CID 157185677

IUPAC1-bromo-2-iodo-4-(trifluoromethyl)benzene;4-[2-bromo-5-(trifluoromethyl)phenyl]pyridine;pyridin-4-ylboronic acid;[2-pyridin-4-yl-4-(trifluoromethyl)phenyl]boronic acid
SMILESFC(F)(F)c1ccc(Br)c(-c2ccncc2)c1.FC(F)(F)c1ccc(Br)c(I)c1.OB(O)c1ccc(C(F)(F)F)cc1-c1ccncc1.OB(O)c1ccncc1
InChIInChI=1S/C12H9BF3NO2.C12H7BrF3N.C7H3BrF3I.C5H6BNO2/c14-12(15,16)9-1-2-11(13(18)19)10(7-9)8-3-5-17-6-4-8;13-11-2-1-9(12(14,15)16)7-10(11)8-3-5-17-6-4-8;8-5-2-1-4(3-6(5)12)7(9,10)11;8-6(9)5-1-3-7-4-2-5/h1-7,18-19H;1-7H;1-3H;1-4,8-9H
InChIKeyAPBZZMRCDNCOCV-UHFFFAOYSA-N
MW1042.93 g/mol
LogP8.81
Rot. Bonds4

About 1-bromo-2-iodo-4-(trifluoromethyl)benzene;4-[2-bromo-5-(trifluoromethyl)phenyl]pyridine;pyridin-4-ylboronic acid;[2-pyridin-4-yl-4-(trifluoromethyl)phenyl]boronic acid

1-bromo-2-iodo-4-(trifluoromethyl)benzene;4-[2-bromo-5-(trifluoromethyl)phenyl]pyridine;pyridin-4-ylboronic acid;[2-pyridin-4-yl-4-(trifluoromethyl)phenyl]boronic acid (PubChem CID 157185677) has the molecular formula C36H25B2Br2F9IN3O4 and a molecular weight of 1042.93 g/mol. Its IUPAC name is 1-bromo-2-iodo-4-(trifluoromethyl)benzene;4-[2-bromo-5-(trifluoromethyl)phenyl]pyridine;pyridin-4-ylboronic acid;[2-pyridin-4-yl-4-(trifluoromethyl)phenyl]boronic acid.

Molecular Properties

Compound Name1-bromo-2-iodo-4-(trifluoromethyl)benzene;4-[2-bromo-5-(trifluoromethyl)phenyl]pyridine;pyridin-4-ylboronic acid;[2-pyridin-4-yl-4-(trifluoromethyl)phenyl]boronic acid
PubChem CID157185677
Molecular FormulaC36H25B2Br2F9IN3O4
Molecular Weight1042.93 g/mol
Exact Mass1040.93
IUPAC Name1-bromo-2-iodo-4-(trifluoromethyl)benzene;4-[2-bromo-5-(trifluoromethyl)phenyl]pyridine;pyridin-4-ylboronic acid;[2-pyridin-4-yl-4-(trifluoromethyl)phenyl]boronic acid
SMILESFC(F)(F)c1ccc(Br)c(-c2ccncc2)c1.FC(F)(F)c1ccc(Br)c(I)c1.OB(O)c1ccc(C(F)(F)F)cc1-c1ccncc1.OB(O)c1ccncc1
InChIInChI=1S/C12H9BF3NO2.C12H7BrF3N.C7H3BrF3I.C5H6BNO2/c14-12(15,16)9-1-2-11(13(18)19)10(7-9)8-3-5-17-6-4-8;13-11-2-1-9(12(14,15)16)7-10(11)8-3-5-17-6-4-8;8-5-2-1-4(3-6(5)12)7(9,10)11;8-6(9)5-1-3-7-4-2-5/h1-7,18-19H;1-7H;1-3H;1-4,8-9H
InChIKeyAPBZZMRCDNCOCV-UHFFFAOYSA-N
XLogP8.81
TPSA119.59 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001042.93
LogP ≤ 58.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-Benzyl-4-(4-bromophenyl)pyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139731637
(6-Methyl-3-pyridinyl)boronic acid;2-[3-[3-[3-(6-methyl-3-pyridinyl)phenyl]-5-[3-[5-(trifluoromethyl)-2-pyridinyl]phenyl]phenyl]phenyl]-5-(trifluoromethyl)pyridine;1,3,5-tris(3-bromophenyl)benzene
CID 157242619
5-Bromo-2-methylpyridine;methane;2-methyl-5-[3-(trifluoromethyl)phenyl]pyridine;[3-(trifluoromethyl)phenyl]boronic acid
CID 159639875
5-Bromo-2-methylpyridine;2-methyl-5-[3-(trifluoromethyl)phenyl]pyridine;[3-(trifluoromethyl)phenyl]boronic acid
CID 159767713
2-Bromopyridine;[3-(trifluoromethyl)phenyl]boronic acid;2-[3-(trifluoromethyl)phenyl]pyridine
CID 160104321
1-bromo-2-iodo-4-(trifluoromethyl)benzene;5-[2-bromo-5-(trifluoromethyl)phenyl]-1-methyl-3,6-dihydro-2H-pyridine;3-[2-bromo-5-(trifluoromethyl)phenyl]pyridine;pyridin-3-ylboronic acid
CID 162191813
SD-1-20-10-8 (4-Br-F4-PhCH=NOH,)2 1,2-bis(4-pyridyl)ethylene
CID 168305956
3-[3-[3,5-Bis(3-pyridin-3-ylphenyl)phenyl]phenyl]-5-bromopyridine
CID 57968029
4-[3-[3-(4-Bromophenyl)-5-(3-pyridin-4-ylphenyl)phenyl]phenyl]pyridine
CID 117733221
3-[3-[3,5-Bis(3-bromo-5-pyridin-3-ylphenyl)phenyl]-5-bromophenyl]pyridine
CID 139448704
Lithium;1-bromo-2-iodo-4-methylbenzene;4-(2-bromo-5-methylphenyl)pyridine;butane;(4-methyl-2-pyridin-4-ylphenyl)boronic acid;pyridin-4-ylboronic acid;tripropan-2-yl borate
CID 157086744
3,5-Bis[3-[3,5-bis(3-pyridin-3-ylphenyl)phenyl]phenyl]pyridine;[3-[3,5-bis(3-pyridin-3-ylphenyl)phenyl]phenyl]boronic acid;3,5-dibromopyridine
CID 157128470

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-iodo-4-(trifluoromethyl)benzene;4-[2-bromo-5-(trifluoromethyl)phenyl]pyridine;pyridin-4-ylboronic acid;[2-pyridin-4-yl-4-(trifluoromethyl)phenyl]boronic acid?
The IUPAC name of 1-bromo-2-iodo-4-(trifluoromethyl)benzene;4-[2-bromo-5-(trifluoromethyl)phenyl]pyridine;pyridin-4-ylboronic acid;[2-pyridin-4-yl-4-(trifluoromethyl)phenyl]boronic acid (CID 157185677) is 1-bromo-2-iodo-4-(trifluoromethyl)benzene;4-[2-bromo-5-(trifluoromethyl)phenyl]pyridine;pyridin-4-ylboronic acid;[2-pyridin-4-yl-4-(trifluoromethyl)phenyl]boronic acid.
What is the SMILES notation for 1-bromo-2-iodo-4-(trifluoromethyl)benzene;4-[2-bromo-5-(trifluoromethyl)phenyl]pyridine;pyridin-4-ylboronic acid;[2-pyridin-4-yl-4-(trifluoromethyl)phenyl]boronic acid?
The canonical SMILES for 1-bromo-2-iodo-4-(trifluoromethyl)benzene;4-[2-bromo-5-(trifluoromethyl)phenyl]pyridine;pyridin-4-ylboronic acid;[2-pyridin-4-yl-4-(trifluoromethyl)phenyl]boronic acid is FC(F)(F)c1ccc(Br)c(-c2ccncc2)c1.FC(F)(F)c1ccc(Br)c(I)c1.OB(O)c1ccc(C(F)(F)F)cc1-c1ccncc1.OB(O)c1ccncc1.
What is the InChIKey of 1-bromo-2-iodo-4-(trifluoromethyl)benzene;4-[2-bromo-5-(trifluoromethyl)phenyl]pyridine;pyridin-4-ylboronic acid;[2-pyridin-4-yl-4-(trifluoromethyl)phenyl]boronic acid?
The InChIKey is APBZZMRCDNCOCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BF3NO2.C12H7BrF3N.C7H3BrF3I.C5H6BNO2/c14-12(15,16)9-1-2-11(13(18)19)10(7-9)8-3-5-17-6-4-8;13-11-2-1-9(12(14,15)16)7-10(11)8-3-5-17-6-4-8;8-5-2-1-4(3-6(5)12)7(9,10)11;8-6(9)5-1-3-7-4-2-5/h1-7,18-19H;1-7H;1-3H;1-4,8-9H.
What are the key properties of 1-bromo-2-iodo-4-(trifluoromethyl)benzene;4-[2-bromo-5-(trifluoromethyl)phenyl]pyridine;pyridin-4-ylboronic acid;[2-pyridin-4-yl-4-(trifluoromethyl)phenyl]boronic acid?
1-bromo-2-iodo-4-(trifluoromethyl)benzene;4-[2-bromo-5-(trifluoromethyl)phenyl]pyridine;pyridin-4-ylboronic acid;[2-pyridin-4-yl-4-(trifluoromethyl)phenyl]boronic acid has a molecular weight of 1042.93 g/mol, XLogP of 8.81, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-iodo-4-(trifluoromethyl)benzene;4-[2-bromo-5-(trifluoromethyl)phenyl]pyridine;pyridin-4-ylboronic acid;[2-pyridin-4-yl-4-(trifluoromethyl)phenyl]boronic acid is sourced from PubChem (CID 157185677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).