[2-(diethoxyboranyloxymethyl)-4-fluorophenyl]azanium

C11H18BFNO3+ — CID 143501390

IUPAC[2-(diethoxyboranyloxymethyl)-4-fluorophenyl]azanium
SMILESCCOB(OCC)OCc1cc(F)ccc1[NH3+]
InChIInChI=1S/C11H17BFNO3/c1-3-15-12(16-4-2)17-8-9-7-10(13)5-6-11(9)14/h5-7H,3-4,8,14H2,1-2H3/p+1
InChIKeyDTXXXWMTZORMBE-UHFFFAOYSA-O
MW242.08 g/mol
LogP1.27
Rot. Bonds7

About [2-(diethoxyboranyloxymethyl)-4-fluorophenyl]azanium

[2-(diethoxyboranyloxymethyl)-4-fluorophenyl]azanium (PubChem CID 143501390) has the molecular formula C11H18BFNO3+ and a molecular weight of 242.08 g/mol. Its IUPAC name is [2-(diethoxyboranyloxymethyl)-4-fluorophenyl]azanium.

Molecular Properties

Compound Name[2-(diethoxyboranyloxymethyl)-4-fluorophenyl]azanium
PubChem CID143501390
Molecular FormulaC11H18BFNO3+
Molecular Weight242.08 g/mol
Exact Mass242.14
IUPAC Name[2-(diethoxyboranyloxymethyl)-4-fluorophenyl]azanium
SMILESCCOB(OCC)OCc1cc(F)ccc1[NH3+]
InChIInChI=1S/C11H17BFNO3/c1-3-15-12(16-4-2)17-8-9-7-10(13)5-6-11(9)14/h5-7H,3-4,8,14H2,1-2H3/p+1
InChIKeyDTXXXWMTZORMBE-UHFFFAOYSA-O
XLogP1.27
TPSA55.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.08
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [2-(diethoxyboranyloxymethyl)-4-fluorophenyl]azanium 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

2-bromo-4-fluoro-1-[2-(2-methoxyethoxy)ethoxymethyl]benzene
CID 104564389
2-(chloromethyl)-4-fluoro-1-pentan-3-yloxybenzene
CID 107698824
N-[(2-bromo-5-fluorophenyl)methyl]-1-[2-(ethoxymethyl)phenyl]methanamine
CID 60924648
1-bromo-4-fluoro-2-(methoxymethoxymethyl)benzene
CID 11845573
2,4-difluoro-1-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxymethyl]benzene
CID 58214144
ethane;1-(ethoxymethyl)-2,3,5-trifluorobenzene
CID 168922345
2-ethyl-1,4-difluorobenzene
CID 23202513
2-[(2-ethoxyphenoxy)methyl]-1,4-difluorobenzene
CID 112842348
(2-ethyl-4-fluorophenyl)boronic acid
CID 90206315
ethane;1-ethoxy-2,4-difluorobenzene
CID 142043713
2-bromo-1-(3,3-dimethylbutoxymethyl)-4-fluorobenzene
CID 66225152
1-[(2-bromo-4-fluorophenyl)methoxy]-2-methylbutan-2-amine
CID 64574241

Frequently Asked Questions

What is the IUPAC name of [2-(diethoxyboranyloxymethyl)-4-fluorophenyl]azanium?
The IUPAC name of [2-(diethoxyboranyloxymethyl)-4-fluorophenyl]azanium (CID 143501390) is [2-(diethoxyboranyloxymethyl)-4-fluorophenyl]azanium.
What is the SMILES notation for [2-(diethoxyboranyloxymethyl)-4-fluorophenyl]azanium?
The canonical SMILES for [2-(diethoxyboranyloxymethyl)-4-fluorophenyl]azanium is CCOB(OCC)OCc1cc(F)ccc1[NH3+].
What is the InChIKey of [2-(diethoxyboranyloxymethyl)-4-fluorophenyl]azanium?
The InChIKey is DTXXXWMTZORMBE-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H17BFNO3/c1-3-15-12(16-4-2)17-8-9-7-10(13)5-6-11(9)14/h5-7H,3-4,8,14H2,1-2H3/p+1.
What are the key properties of [2-(diethoxyboranyloxymethyl)-4-fluorophenyl]azanium?
[2-(diethoxyboranyloxymethyl)-4-fluorophenyl]azanium has a molecular weight of 242.08 g/mol, XLogP of 1.27, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(diethoxyboranyloxymethyl)-4-fluorophenyl]azanium is sourced from PubChem (CID 143501390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).