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

C37H29BBr3F9IN3O2 — CID 162191813

IUPAC1-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
SMILESCN1CCC=C(c2cc(C(F)(F)F)ccc2Br)C1.FC(F)(F)c1ccc(Br)c(-c2cccnc2)c1.FC(F)(F)c1ccc(Br)c(I)c1.OB(O)c1cccnc1
InChIInChI=1S/C13H13BrF3N.C12H7BrF3N.C7H3BrF3I.C5H6BNO2/c1-18-6-2-3-9(8-18)11-7-10(13(15,16)17)4-5-12(11)14;13-11-4-3-9(12(14,15)16)6-10(11)8-2-1-5-17-7-8;8-5-2-1-4(3-6(5)12)7(9,10)11;8-6(9)5-2-1-3-7-4-5/h3-5,7H,2,6,8H2,1H3;1-7H;1-3H;1-4,8-9H
InChIKeyZQKDCZFHRCVXFY-UHFFFAOYSA-N
MW1096.07 g/mol
LogP11.55
Rot. Bonds3

About 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

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 (PubChem CID 162191813) has the molecular formula C37H29BBr3F9IN3O2 and a molecular weight of 1096.07 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-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
PubChem CID162191813
Molecular FormulaC37H29BBr3F9IN3O2
Molecular Weight1096.07 g/mol
Exact Mass1092.88
IUPAC Name1-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
SMILESCN1CCC=C(c2cc(C(F)(F)F)ccc2Br)C1.FC(F)(F)c1ccc(Br)c(-c2cccnc2)c1.FC(F)(F)c1ccc(Br)c(I)c1.OB(O)c1cccnc1
InChIInChI=1S/C13H13BrF3N.C12H7BrF3N.C7H3BrF3I.C5H6BNO2/c1-18-6-2-3-9(8-18)11-7-10(13(15,16)17)4-5-12(11)14;13-11-4-3-9(12(14,15)16)6-10(11)8-2-1-5-17-7-8;8-5-2-1-4(3-6(5)12)7(9,10)11;8-6(9)5-2-1-3-7-4-5/h3-5,7H,2,6,8H2,1H3;1-7H;1-3H;1-4,8-9H
InChIKeyZQKDCZFHRCVXFY-UHFFFAOYSA-N
XLogP11.55
TPSA69.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001096.07
LogP ≤ 511.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[3-[3-(3-Bromophenyl)-5-[3-[5-(trifluoromethyl)pyridin-3-yl]phenyl]phenyl]phenyl]-5-(trifluoromethyl)pyridine
CID 89986864
1-Benzyl-2-(4-bromophenyl)pyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139730976
1-[(3-Bromophenyl)methyl]pyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139731090
1-[(2-Bromophenyl)methyl]pyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139731230
1-Benzyl-2-bromopyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139731255
1-Benzyl-4-(4-bromophenyl)pyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139731637
1-[(4-Bromophenyl)methyl]pyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139731863
1-Benzyl-2,5-dibromopyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139732566
2-Benzyl-6-bromoisoquinolin-2-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139739116
2-Benzyl-1,5-dibromoisoquinolin-2-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139739574
2-Benzyl-7-bromoisoquinolin-2-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139739667
2-Benzyl-5-bromoisoquinolin-2-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139740247

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1CCC=C(c2cc(C(F)(F)F)ccc2Br)C1.FC(F)(F)c1ccc(Br)c(-c2cccnc2)c1.FC(F)(F)c1ccc(Br)c(I)c1.OB(O)c1cccnc1.
What is the InChIKey of 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?
The InChIKey is ZQKDCZFHRCVXFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrF3N.C12H7BrF3N.C7H3BrF3I.C5H6BNO2/c1-18-6-2-3-9(8-18)11-7-10(13(15,16)17)4-5-12(11)14;13-11-4-3-9(12(14,15)16)6-10(11)8-2-1-5-17-7-8;8-5-2-1-4(3-6(5)12)7(9,10)11;8-6(9)5-2-1-3-7-4-5/h3-5,7H,2,6,8H2,1H3;1-7H;1-3H;1-4,8-9H.
What are the key properties of 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?
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 has a molecular weight of 1096.07 g/mol, XLogP of 11.55, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162191813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).