(4-bromo-2-fluorophenyl)-(5-chloroquinolin-8-yl)oxy-(2-fluoro-3-pyridinyl)borane

C20H11BBrClF2N2O — CID 102496755

IUPAC(4-bromo-2-fluorophenyl)-(5-chloroquinolin-8-yl)oxy-(2-fluoro-3-pyridinyl)borane
SMILESFc1cc(Br)ccc1B(Oc1ccc(Cl)c2cccnc12)c1cccnc1F
InChIInChI=1S/C20H11BBrClF2N2O/c22-12-5-6-14(17(24)11-12)21(15-4-2-10-27-20(15)25)28-18-8-7-16(23)13-3-1-9-26-19(13)18/h1-11H
InChIKeySIGVUOHCVIEZRX-UHFFFAOYSA-N
MW459.49 g/mol
LogP4.51
Rot. Bonds4

About (4-bromo-2-fluorophenyl)-(5-chloroquinolin-8-yl)oxy-(2-fluoro-3-pyridinyl)borane

(4-bromo-2-fluorophenyl)-(5-chloroquinolin-8-yl)oxy-(2-fluoro-3-pyridinyl)borane (PubChem CID 102496755) has the molecular formula C20H11BBrClF2N2O and a molecular weight of 459.49 g/mol. Its IUPAC name is (4-bromo-2-fluorophenyl)-(5-chloroquinolin-8-yl)oxy-(2-fluoro-3-pyridinyl)borane.

Molecular Properties

Compound Name(4-bromo-2-fluorophenyl)-(5-chloroquinolin-8-yl)oxy-(2-fluoro-3-pyridinyl)borane
PubChem CID102496755
Molecular FormulaC20H11BBrClF2N2O
Molecular Weight459.49 g/mol
Exact Mass457.98
IUPAC Name(4-bromo-2-fluorophenyl)-(5-chloroquinolin-8-yl)oxy-(2-fluoro-3-pyridinyl)borane
SMILESFc1cc(Br)ccc1B(Oc1ccc(Cl)c2cccnc12)c1cccnc1F
InChIInChI=1S/C20H11BBrClF2N2O/c22-12-5-6-14(17(24)11-12)21(15-4-2-10-27-20(15)25)28-18-8-7-16(23)13-3-1-9-26-19(13)18/h1-11H
InChIKeySIGVUOHCVIEZRX-UHFFFAOYSA-N
XLogP4.51
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.49
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

bis(2-fluoro-3-pyridinyl)-quinolin-8-yloxyborane
CID 102496753
4-bromo-2-(5-chloroquinolin-8-yl)oxybenzonitrile
CID 114902377
N-(4-bromo-2,6-difluorophenyl)sulfonyl-2-(5-chloroquinolin-8-yl)oxyacetamide
CID 167890688
CID 12945983
CID 12945983
[3-bromo-4-(5-chloroquinolin-8-yl)oxyphenyl]methanamine
CID 82784965
[2-(5-chloroquinolin-8-yl)oxy-5-fluorophenyl]methanamine
CID 43314287
8-chloro-5-fluoroquinoline
CID 53435993
4-bromo-N'-[2-(5-chloroquinolin-8-yl)oxyacetyl]benzohydrazide
CID 78858732
5-(5-chloroquinolin-8-yl)oxypentan-1-amine
CID 54965610
zinc 5-chloro-7-(18F)fluoroquinolin-8-ol
CID 10378005
5-chloro-8-[3-(chloromethyl)-5-fluorophenoxy]quinoline
CID 106530629
5-chloro-8-(5-chloropentoxy)quinoline
CID 43348411

Frequently Asked Questions

What is the IUPAC name of (4-bromo-2-fluorophenyl)-(5-chloroquinolin-8-yl)oxy-(2-fluoro-3-pyridinyl)borane?
The IUPAC name of (4-bromo-2-fluorophenyl)-(5-chloroquinolin-8-yl)oxy-(2-fluoro-3-pyridinyl)borane (CID 102496755) is (4-bromo-2-fluorophenyl)-(5-chloroquinolin-8-yl)oxy-(2-fluoro-3-pyridinyl)borane.
What is the SMILES notation for (4-bromo-2-fluorophenyl)-(5-chloroquinolin-8-yl)oxy-(2-fluoro-3-pyridinyl)borane?
The canonical SMILES for (4-bromo-2-fluorophenyl)-(5-chloroquinolin-8-yl)oxy-(2-fluoro-3-pyridinyl)borane is Fc1cc(Br)ccc1B(Oc1ccc(Cl)c2cccnc12)c1cccnc1F.
What is the InChIKey of (4-bromo-2-fluorophenyl)-(5-chloroquinolin-8-yl)oxy-(2-fluoro-3-pyridinyl)borane?
The InChIKey is SIGVUOHCVIEZRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11BBrClF2N2O/c22-12-5-6-14(17(24)11-12)21(15-4-2-10-27-20(15)25)28-18-8-7-16(23)13-3-1-9-26-19(13)18/h1-11H.
What are the key properties of (4-bromo-2-fluorophenyl)-(5-chloroquinolin-8-yl)oxy-(2-fluoro-3-pyridinyl)borane?
(4-bromo-2-fluorophenyl)-(5-chloroquinolin-8-yl)oxy-(2-fluoro-3-pyridinyl)borane has a molecular weight of 459.49 g/mol, XLogP of 4.51, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-2-fluorophenyl)-(5-chloroquinolin-8-yl)oxy-(2-fluoro-3-pyridinyl)borane is sourced from PubChem (CID 102496755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).