(4-chlorophenyl)-(2,5-difluorophenyl)borinic acid;quinolin-8-ol

C21H15BClF2NO2 — CID 69337897

IUPAC(4-chlorophenyl)-(2,5-difluorophenyl)borinic acid;quinolin-8-ol
SMILESOB(c1ccc(Cl)cc1)c1cc(F)ccc1F.Oc1cccc2cccnc12
InChIInChI=1S/C12H8BClF2O.C9H7NO/c14-9-3-1-8(2-4-9)13(17)11-7-10(15)5-6-12(11)16;11-8-5-1-3-7-4-2-6-10-9(7)8/h1-7,17H;1-6,11H
InChIKeyHTIPLGGVZDRYQI-UHFFFAOYSA-N
MW397.62 g/mol
LogP3.66
Rot. Bonds2

About (4-chlorophenyl)-(2,5-difluorophenyl)borinic acid;quinolin-8-ol

(4-chlorophenyl)-(2,5-difluorophenyl)borinic acid;quinolin-8-ol (PubChem CID 69337897) has the molecular formula C21H15BClF2NO2 and a molecular weight of 397.62 g/mol. Its IUPAC name is (4-chlorophenyl)-(2,5-difluorophenyl)borinic acid;quinolin-8-ol.

Molecular Properties

Compound Name(4-chlorophenyl)-(2,5-difluorophenyl)borinic acid;quinolin-8-ol
PubChem CID69337897
Molecular FormulaC21H15BClF2NO2
Molecular Weight397.62 g/mol
Exact Mass397.09
IUPAC Name(4-chlorophenyl)-(2,5-difluorophenyl)borinic acid;quinolin-8-ol
SMILESOB(c1ccc(Cl)cc1)c1cc(F)ccc1F.Oc1cccc2cccnc12
InChIInChI=1S/C12H8BClF2O.C9H7NO/c14-9-3-1-8(2-4-9)13(17)11-7-10(15)5-6-12(11)16;11-8-5-1-3-7-4-2-6-10-9(7)8/h1-7,17H;1-6,11H
InChIKeyHTIPLGGVZDRYQI-UHFFFAOYSA-N
XLogP3.66
TPSA53.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.62
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-chlorophenyl)-ethenylborinic acid;quinolin-8-ol
CID 69337176
(3-chlorophenyl)-(4-cyanophenyl)borinic acid;quinolin-8-ol
CID 69337211
CID 174914731
CID 174914731
CID 54604144
CID 54604144
quinolin-8-ol;yttrium
CID 174635627
zinc quinolin-8-ol
CID 22057723
CID 87330016
CID 87330016
CID 6381061
CID 6381061
methanol;quinolin-8-ol
CID 161490698
oxozinc;quinolin-8-ol
CID 174943156
CID 70016201
CID 70016201
(3-chloro-4-fluorophenyl)-(3-chlorophenyl)-quinolin-8-yloxyborane
CID 10000797

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)-(2,5-difluorophenyl)borinic acid;quinolin-8-ol?
The IUPAC name of (4-chlorophenyl)-(2,5-difluorophenyl)borinic acid;quinolin-8-ol (CID 69337897) is (4-chlorophenyl)-(2,5-difluorophenyl)borinic acid;quinolin-8-ol.
What is the SMILES notation for (4-chlorophenyl)-(2,5-difluorophenyl)borinic acid;quinolin-8-ol?
The canonical SMILES for (4-chlorophenyl)-(2,5-difluorophenyl)borinic acid;quinolin-8-ol is OB(c1ccc(Cl)cc1)c1cc(F)ccc1F.Oc1cccc2cccnc12.
What is the InChIKey of (4-chlorophenyl)-(2,5-difluorophenyl)borinic acid;quinolin-8-ol?
The InChIKey is HTIPLGGVZDRYQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BClF2O.C9H7NO/c14-9-3-1-8(2-4-9)13(17)11-7-10(15)5-6-12(11)16;11-8-5-1-3-7-4-2-6-10-9(7)8/h1-7,17H;1-6,11H.
What are the key properties of (4-chlorophenyl)-(2,5-difluorophenyl)borinic acid;quinolin-8-ol?
(4-chlorophenyl)-(2,5-difluorophenyl)borinic acid;quinolin-8-ol has a molecular weight of 397.62 g/mol, XLogP of 3.66, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)-(2,5-difluorophenyl)borinic acid;quinolin-8-ol is sourced from PubChem (CID 69337897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).