6-bromo-2-chloroquinoline;6-bromo-2-(2,2,2-trifluoroethoxy)quinoline;[2-(2,2,2-trifluoroethoxy)quinolin-6-yl]boronic acid

C31H21BBr2ClF6N3O4 — CID 158589594

IUPAC6-bromo-2-chloroquinoline;6-bromo-2-(2,2,2-trifluoroethoxy)quinoline;[2-(2,2,2-trifluoroethoxy)quinolin-6-yl]boronic acid
SMILESClc1ccc2cc(Br)ccc2n1.FC(F)(F)COc1ccc2cc(Br)ccc2n1.OB(O)c1ccc2nc(OCC(F)(F)F)ccc2c1
InChIInChI=1S/C11H9BF3NO3.C11H7BrF3NO.C9H5BrClN/c13-11(14,15)6-19-10-4-1-7-5-8(12(17)18)2-3-9(7)16-10;12-8-2-3-9-7(5-8)1-4-10(16-9)17-6-11(13,14)15;10-7-2-3-8-6(5-7)1-4-9(11)12-8/h1-5,17-18H,6H2;1-5H,6H2;1-5H
InChIKeyHUGYARLBODEEQP-UHFFFAOYSA-N
MW819.59 g/mol
LogP8.44
Rot. Bonds5

About 6-bromo-2-chloroquinoline;6-bromo-2-(2,2,2-trifluoroethoxy)quinoline;[2-(2,2,2-trifluoroethoxy)quinolin-6-yl]boronic acid

6-bromo-2-chloroquinoline;6-bromo-2-(2,2,2-trifluoroethoxy)quinoline;[2-(2,2,2-trifluoroethoxy)quinolin-6-yl]boronic acid (PubChem CID 158589594) has the molecular formula C31H21BBr2ClF6N3O4 and a molecular weight of 819.59 g/mol. Its IUPAC name is 6-bromo-2-chloroquinoline;6-bromo-2-(2,2,2-trifluoroethoxy)quinoline;[2-(2,2,2-trifluoroethoxy)quinolin-6-yl]boronic acid.

Molecular Properties

Compound Name6-bromo-2-chloroquinoline;6-bromo-2-(2,2,2-trifluoroethoxy)quinoline;[2-(2,2,2-trifluoroethoxy)quinolin-6-yl]boronic acid
PubChem CID158589594
Molecular FormulaC31H21BBr2ClF6N3O4
Molecular Weight819.59 g/mol
Exact Mass816.96
IUPAC Name6-bromo-2-chloroquinoline;6-bromo-2-(2,2,2-trifluoroethoxy)quinoline;[2-(2,2,2-trifluoroethoxy)quinolin-6-yl]boronic acid
SMILESClc1ccc2cc(Br)ccc2n1.FC(F)(F)COc1ccc2cc(Br)ccc2n1.OB(O)c1ccc2nc(OCC(F)(F)F)ccc2c1
InChIInChI=1S/C11H9BF3NO3.C11H7BrF3NO.C9H5BrClN/c13-11(14,15)6-19-10-4-1-7-5-8(12(17)18)2-3-9(7)16-10;12-8-2-3-9-7(5-8)1-4-10(16-9)17-6-11(13,14)15;10-7-2-3-8-6(5-7)1-4-9(11)12-8/h1-5,17-18H,6H2;1-5H,6H2;1-5H
InChIKeyHUGYARLBODEEQP-UHFFFAOYSA-N
XLogP8.44
TPSA97.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500819.59
LogP ≤ 58.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 6-bromo-2-chloroquinoline;6-bromo-2-(2,2,2-trifluoroethoxy)quinoline;[2-(2,2,2-trifluoroethoxy)quinolin-6-yl]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

6-Bromo-3-[1-(4-chlorophenoxy)ethyl]-4-(4-fluorophenyl)-2-methylquinoline
CID 25254161
6-Bromo-4-chloro-2-methoxy-3-(4-(trifluoromethyl)benzyl)quinoline
CID 86715627
6-Bromo-4-chloro-2-methoxy-3-[[4-(trifluoromethoxy)phenyl]methyl]quinoline
CID 118006227
6-Bromo-4-chloro-3-((4,4-difluorocyclohexyl)methyl)-2-methoxyquinoline
CID 118021557
6-Bromo-2-chloroquinoline;6-bromo-2-[4-(trifluoromethoxy)phenoxy]quinoline;4-(trifluoromethoxy)phenol
CID 161166441
3-Bromo-2-[(4-chloro-2-fluorophenyl)methoxy]quinoline
CID 176236205
6-Bromo-4-(2-chloro-phenyl)-2-phenoxy-quinoline
CID 6426544
1-[4-[6-bromo-2-[(4-chlorophenyl)methoxy]quinolin-3-yl]phenyl]-N,N-dimethylmethanamine
CID 153531636
6-Bromo-4-chloroquinoline;6-bromo-4-(cyclohexylmethoxy)quinoline
CID 158211760
1-Benzylpiperidin-4-ol;4-(1-benzylpiperidin-4-yl)oxy-6-bromo-2-methylquinoline;6-bromo-4-chloro-2-methylquinoline
CID 158216776
6-Bromo-3-[1-(4-chlorophenoxy)ethyl]-4-(4-fluorophenyl)-2-methylquinoline;1-[6-bromo-4-(4-fluorophenyl)-2-methylquinolin-3-yl]ethanol
CID 158382913
6-Bromo-2-chloroquinoline;3-[2-(6-bromoquinolin-2-yl)oxyethyl]-1,3-oxazolidin-2-one
CID 159705144

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-chloroquinoline;6-bromo-2-(2,2,2-trifluoroethoxy)quinoline;[2-(2,2,2-trifluoroethoxy)quinolin-6-yl]boronic acid?
The IUPAC name of 6-bromo-2-chloroquinoline;6-bromo-2-(2,2,2-trifluoroethoxy)quinoline;[2-(2,2,2-trifluoroethoxy)quinolin-6-yl]boronic acid (CID 158589594) is 6-bromo-2-chloroquinoline;6-bromo-2-(2,2,2-trifluoroethoxy)quinoline;[2-(2,2,2-trifluoroethoxy)quinolin-6-yl]boronic acid.
What is the SMILES notation for 6-bromo-2-chloroquinoline;6-bromo-2-(2,2,2-trifluoroethoxy)quinoline;[2-(2,2,2-trifluoroethoxy)quinolin-6-yl]boronic acid?
The canonical SMILES for 6-bromo-2-chloroquinoline;6-bromo-2-(2,2,2-trifluoroethoxy)quinoline;[2-(2,2,2-trifluoroethoxy)quinolin-6-yl]boronic acid is Clc1ccc2cc(Br)ccc2n1.FC(F)(F)COc1ccc2cc(Br)ccc2n1.OB(O)c1ccc2nc(OCC(F)(F)F)ccc2c1.
What is the InChIKey of 6-bromo-2-chloroquinoline;6-bromo-2-(2,2,2-trifluoroethoxy)quinoline;[2-(2,2,2-trifluoroethoxy)quinolin-6-yl]boronic acid?
The InChIKey is HUGYARLBODEEQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BF3NO3.C11H7BrF3NO.C9H5BrClN/c13-11(14,15)6-19-10-4-1-7-5-8(12(17)18)2-3-9(7)16-10;12-8-2-3-9-7(5-8)1-4-10(16-9)17-6-11(13,14)15;10-7-2-3-8-6(5-7)1-4-9(11)12-8/h1-5,17-18H,6H2;1-5H,6H2;1-5H.
What are the key properties of 6-bromo-2-chloroquinoline;6-bromo-2-(2,2,2-trifluoroethoxy)quinoline;[2-(2,2,2-trifluoroethoxy)quinolin-6-yl]boronic acid?
6-bromo-2-chloroquinoline;6-bromo-2-(2,2,2-trifluoroethoxy)quinoline;[2-(2,2,2-trifluoroethoxy)quinolin-6-yl]boronic acid has a molecular weight of 819.59 g/mol, XLogP of 8.44, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-chloroquinoline;6-bromo-2-(2,2,2-trifluoroethoxy)quinoline;[2-(2,2,2-trifluoroethoxy)quinolin-6-yl]boronic acid is sourced from PubChem (CID 158589594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).