[3-chloro-4-[(2-fluorophenyl)methoxy]phenyl]borinic acid

C13H11BClFO2 — CID 137348650

IUPAC[3-chloro-4-[(2-fluorophenyl)methoxy]phenyl]borinic acid
SMILESOBc1ccc(OCc2ccccc2F)c(Cl)c1
InChIInChI=1S/C13H11BClFO2/c15-11-7-10(14-17)5-6-13(11)18-8-9-3-1-2-4-12(9)16/h1-7,14,17H,8H2
InChIKeyXKCHKRXBHQBTGI-UHFFFAOYSA-N
MW264.49 g/mol
LogP2.03
Rot. Bonds4

About [3-chloro-4-[(2-fluorophenyl)methoxy]phenyl]borinic acid

[3-chloro-4-[(2-fluorophenyl)methoxy]phenyl]borinic acid (PubChem CID 137348650) has the molecular formula C13H11BClFO2 and a molecular weight of 264.49 g/mol. Its IUPAC name is [3-chloro-4-[(2-fluorophenyl)methoxy]phenyl]borinic acid.

Molecular Properties

Compound Name[3-chloro-4-[(2-fluorophenyl)methoxy]phenyl]borinic acid
PubChem CID137348650
Molecular FormulaC13H11BClFO2
Molecular Weight264.49 g/mol
Exact Mass264.05
IUPAC Name[3-chloro-4-[(2-fluorophenyl)methoxy]phenyl]borinic acid
SMILESOBc1ccc(OCc2ccccc2F)c(Cl)c1
InChIInChI=1S/C13H11BClFO2/c15-11-7-10(14-17)5-6-13(11)18-8-9-3-1-2-4-12(9)16/h1-7,14,17H,8H2
InChIKeyXKCHKRXBHQBTGI-UHFFFAOYSA-N
XLogP2.03
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.49
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(3'-Chlorobenzyloxy)phenylboronic acid
CID 16217683
Benzene, 1-chloro-4-(phenylmethoxy)-
CID 139062
(3-Chloro-4-((3,5-dimethoxybenzyl)oxy)phenyl)boronic acid
CID 16217767
Benzyl o-chlorophenyl ether
CID 6421527
4-Benzyloxy-3-fluorophenylboronic Acid
CID 2737788
4-Benzyloxy-3-chlorophenylboronic acid
CID 3763657
p-Chlorobenzyl phenyl ether
CID 29879
2-Chloro-1-[[3-(difluoromethyl)phenyl]methoxy]-4-(trifluoromethyl)benzene
CID 155146174
2-Benzyloxy-5-fluorophenylboronic Acid
CID 2782666
3-Chloro-4-isopropoxyphenylboronic acid
CID 3382467
3-Chloro-4-ethoxyphenylboronic acid
CID 3717658
(3-Chloro-4-((2-chlorobenzyl)oxy)phenyl)boronic acid
CID 16217769

Frequently Asked Questions

What is the IUPAC name of [3-chloro-4-[(2-fluorophenyl)methoxy]phenyl]borinic acid?
The IUPAC name of [3-chloro-4-[(2-fluorophenyl)methoxy]phenyl]borinic acid (CID 137348650) is [3-chloro-4-[(2-fluorophenyl)methoxy]phenyl]borinic acid.
What is the SMILES notation for [3-chloro-4-[(2-fluorophenyl)methoxy]phenyl]borinic acid?
The canonical SMILES for [3-chloro-4-[(2-fluorophenyl)methoxy]phenyl]borinic acid is OBc1ccc(OCc2ccccc2F)c(Cl)c1.
What is the InChIKey of [3-chloro-4-[(2-fluorophenyl)methoxy]phenyl]borinic acid?
The InChIKey is XKCHKRXBHQBTGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BClFO2/c15-11-7-10(14-17)5-6-13(11)18-8-9-3-1-2-4-12(9)16/h1-7,14,17H,8H2.
What are the key properties of [3-chloro-4-[(2-fluorophenyl)methoxy]phenyl]borinic acid?
[3-chloro-4-[(2-fluorophenyl)methoxy]phenyl]borinic acid has a molecular weight of 264.49 g/mol, XLogP of 2.03, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-4-[(2-fluorophenyl)methoxy]phenyl]borinic acid is sourced from PubChem (CID 137348650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).