3-bromo-2-[4-chloro-3-(trifluoromethyl)phenoxy]-6-methyl-5-nitropyridine;2-[4-chloro-3-(trifluoromethyl)phenoxy]-3-(4-fluorophenyl)-6-methyl-5-nitropyridine;(4-fluorophenyl)boronic acid

C38H24BBrCl2F8N4O8 — CID 160784376

IUPAC3-bromo-2-[4-chloro-3-(trifluoromethyl)phenoxy]-6-methyl-5-nitropyridine;2-[4-chloro-3-(trifluoromethyl)phenoxy]-3-(4-fluorophenyl)-6-methyl-5-nitropyridine;(4-fluorophenyl)boronic acid
SMILESCc1nc(Oc2ccc(Cl)c(C(F)(F)F)c2)c(-c2ccc(F)cc2)cc1[N+](=O)[O-].Cc1nc(Oc2ccc(Cl)c(C(F)(F)F)c2)c(Br)cc1[N+](=O)[O-].OB(O)c1ccc(F)cc1
InChIInChI=1S/C19H11ClF4N2O3.C13H7BrClF3N2O3.C6H6BFO2/c1-10-17(26(27)28)9-14(11-2-4-12(21)5-3-11)18(25-10)29-13-6-7-16(20)15(8-13)19(22,23)24;1-6-11(20(21)22)5-9(14)12(19-6)23-7-2-3-10(15)8(4-7)13(16,17)18;8-6-3-1-5(2-4-6)7(9)10/h2-9H,1H3;2-5H,1H3;1-4,9-10H
InChIKeySAZXKFTZMWSVPC-UHFFFAOYSA-N
MW978.24 g/mol
LogP11.60
Rot. Bonds8

About 3-bromo-2-[4-chloro-3-(trifluoromethyl)phenoxy]-6-methyl-5-nitropyridine;2-[4-chloro-3-(trifluoromethyl)phenoxy]-3-(4-fluorophenyl)-6-methyl-5-nitropyridine;(4-fluorophenyl)boronic acid

3-bromo-2-[4-chloro-3-(trifluoromethyl)phenoxy]-6-methyl-5-nitropyridine;2-[4-chloro-3-(trifluoromethyl)phenoxy]-3-(4-fluorophenyl)-6-methyl-5-nitropyridine;(4-fluorophenyl)boronic acid (PubChem CID 160784376) has the molecular formula C38H24BBrCl2F8N4O8 and a molecular weight of 978.24 g/mol. Its IUPAC name is 3-bromo-2-[4-chloro-3-(trifluoromethyl)phenoxy]-6-methyl-5-nitropyridine;2-[4-chloro-3-(trifluoromethyl)phenoxy]-3-(4-fluorophenyl)-6-methyl-5-nitropyridine;(4-fluorophenyl)boronic acid.

Molecular Properties

Compound Name3-bromo-2-[4-chloro-3-(trifluoromethyl)phenoxy]-6-methyl-5-nitropyridine;2-[4-chloro-3-(trifluoromethyl)phenoxy]-3-(4-fluorophenyl)-6-methyl-5-nitropyridine;(4-fluorophenyl)boronic acid
PubChem CID160784376
Molecular FormulaC38H24BBrCl2F8N4O8
Molecular Weight978.24 g/mol
Exact Mass976.01
IUPAC Name3-bromo-2-[4-chloro-3-(trifluoromethyl)phenoxy]-6-methyl-5-nitropyridine;2-[4-chloro-3-(trifluoromethyl)phenoxy]-3-(4-fluorophenyl)-6-methyl-5-nitropyridine;(4-fluorophenyl)boronic acid
SMILESCc1nc(Oc2ccc(Cl)c(C(F)(F)F)c2)c(-c2ccc(F)cc2)cc1[N+](=O)[O-].Cc1nc(Oc2ccc(Cl)c(C(F)(F)F)c2)c(Br)cc1[N+](=O)[O-].OB(O)c1ccc(F)cc1
InChIInChI=1S/C19H11ClF4N2O3.C13H7BrClF3N2O3.C6H6BFO2/c1-10-17(26(27)28)9-14(11-2-4-12(21)5-3-11)18(25-10)29-13-6-7-16(20)15(8-13)19(22,23)24;1-6-11(20(21)22)5-9(14)12(19-6)23-7-2-3-10(15)8(4-7)13(16,17)18;8-6-3-1-5(2-4-6)7(9)10/h2-9H,1H3;2-5H,1H3;1-4,9-10H
InChIKeySAZXKFTZMWSVPC-UHFFFAOYSA-N
XLogP11.60
TPSA170.98 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500978.24
LogP ≤ 511.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-bromo-2-[4-chloro-3-(trifluoromethyl)phenoxy]-6-methyl-5-nitropyridine;2-[4-chloro-3-(trifluoromethyl)phenoxy]-3-(4-fluorophenyl)-6-methyl-5-nitropyridine;(4-fluorophenyl)boronic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-bromo-2-[4-chloro-3-(trifluoromethyl)phenoxy]-6-methyl-5-nitropyridine
CID 58153380
2-[4-chloro-3-(trifluoromethyl)phenoxy]-6-methyl-5-nitropyridine-3-carbonitrile
CID 66940256
3-bromo-2-chloro-4-methyl-5-nitropyridine;3-bromo-2-[4-chloro-3-(trifluoromethyl)phenoxy]-4-methyl-5-nitropyridine;4-chloro-3-(trifluoromethyl)phenol
CID 158938626
1-bromo-4-nitro-2-(trifluoromethyl)benzene;(4-methoxyphenyl)boronic acid;1-(4-methoxyphenyl)-4-nitro-2-(trifluoromethyl)benzene
CID 159135339
2-(4-bromo-5-fluoro-2-nitrophenoxy)-3-chloro-5,6-dimethylpyrazine
CID 103483229
5-bromo-6-chloro-2-(trifluoromethyl)-1H-indole;6-chloro-5-(4-methylphenyl)-2-(trifluoromethyl)-1H-indole;(4-methylphenyl)boronic acid
CID 158620834
2-chloro-3-(4-methoxy-3-nitrophenoxy)-5,6-dimethylpyrazine
CID 103201617
1-(4-fluorophenyl)-4-methyl-2-nitrobenzene
CID 46314619
5-bromo-2-chloro-4-(5-fluoro-2-nitrophenoxy)pyrimidine
CID 79075513
5-bromo-2-chloro-6-methyl-3-nitropyridine
CID 10610778
1-chloro-4-[4-[(E)-2-nitroethenyl]phenoxy]-2-(trifluoromethyl)benzene
CID 67775160
[5-chloro-4-(4-fluorophenyl)-2-nitrophenyl]carbamic acid
CID 22448711

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-[4-chloro-3-(trifluoromethyl)phenoxy]-6-methyl-5-nitropyridine;2-[4-chloro-3-(trifluoromethyl)phenoxy]-3-(4-fluorophenyl)-6-methyl-5-nitropyridine;(4-fluorophenyl)boronic acid?
The IUPAC name of 3-bromo-2-[4-chloro-3-(trifluoromethyl)phenoxy]-6-methyl-5-nitropyridine;2-[4-chloro-3-(trifluoromethyl)phenoxy]-3-(4-fluorophenyl)-6-methyl-5-nitropyridine;(4-fluorophenyl)boronic acid (CID 160784376) is 3-bromo-2-[4-chloro-3-(trifluoromethyl)phenoxy]-6-methyl-5-nitropyridine;2-[4-chloro-3-(trifluoromethyl)phenoxy]-3-(4-fluorophenyl)-6-methyl-5-nitropyridine;(4-fluorophenyl)boronic acid.
What is the SMILES notation for 3-bromo-2-[4-chloro-3-(trifluoromethyl)phenoxy]-6-methyl-5-nitropyridine;2-[4-chloro-3-(trifluoromethyl)phenoxy]-3-(4-fluorophenyl)-6-methyl-5-nitropyridine;(4-fluorophenyl)boronic acid?
The canonical SMILES for 3-bromo-2-[4-chloro-3-(trifluoromethyl)phenoxy]-6-methyl-5-nitropyridine;2-[4-chloro-3-(trifluoromethyl)phenoxy]-3-(4-fluorophenyl)-6-methyl-5-nitropyridine;(4-fluorophenyl)boronic acid is Cc1nc(Oc2ccc(Cl)c(C(F)(F)F)c2)c(-c2ccc(F)cc2)cc1[N+](=O)[O-].Cc1nc(Oc2ccc(Cl)c(C(F)(F)F)c2)c(Br)cc1[N+](=O)[O-].OB(O)c1ccc(F)cc1.
What is the InChIKey of 3-bromo-2-[4-chloro-3-(trifluoromethyl)phenoxy]-6-methyl-5-nitropyridine;2-[4-chloro-3-(trifluoromethyl)phenoxy]-3-(4-fluorophenyl)-6-methyl-5-nitropyridine;(4-fluorophenyl)boronic acid?
The InChIKey is SAZXKFTZMWSVPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11ClF4N2O3.C13H7BrClF3N2O3.C6H6BFO2/c1-10-17(26(27)28)9-14(11-2-4-12(21)5-3-11)18(25-10)29-13-6-7-16(20)15(8-13)19(22,23)24;1-6-11(20(21)22)5-9(14)12(19-6)23-7-2-3-10(15)8(4-7)13(16,17)18;8-6-3-1-5(2-4-6)7(9)10/h2-9H,1H3;2-5H,1H3;1-4,9-10H.
What are the key properties of 3-bromo-2-[4-chloro-3-(trifluoromethyl)phenoxy]-6-methyl-5-nitropyridine;2-[4-chloro-3-(trifluoromethyl)phenoxy]-3-(4-fluorophenyl)-6-methyl-5-nitropyridine;(4-fluorophenyl)boronic acid?
3-bromo-2-[4-chloro-3-(trifluoromethyl)phenoxy]-6-methyl-5-nitropyridine;2-[4-chloro-3-(trifluoromethyl)phenoxy]-3-(4-fluorophenyl)-6-methyl-5-nitropyridine;(4-fluorophenyl)boronic acid has a molecular weight of 978.24 g/mol, XLogP of 11.60, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-[4-chloro-3-(trifluoromethyl)phenoxy]-6-methyl-5-nitropyridine;2-[4-chloro-3-(trifluoromethyl)phenoxy]-3-(4-fluorophenyl)-6-methyl-5-nitropyridine;(4-fluorophenyl)boronic acid is sourced from PubChem (CID 160784376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).