1-butoxy-5-fluoro-3H-2,1-benzoxaborole

C11H14BFO2 — CID 90324234

IUPAC1-butoxy-5-fluoro-3H-2,1-benzoxaborole
SMILESCCCCOB1OCc2cc(F)ccc21
InChIInChI=1S/C11H14BFO2/c1-2-3-6-14-12-11-5-4-10(13)7-9(11)8-15-12/h4-5,7H,2-3,6,8H2,1H3
InChIKeyZOTZKLWUFYIVJI-UHFFFAOYSA-N
MW208.04 g/mol
LogP1.87
Rot. Bonds4

About 1-butoxy-5-fluoro-3H-2,1-benzoxaborole

1-butoxy-5-fluoro-3H-2,1-benzoxaborole (PubChem CID 90324234) has the molecular formula C11H14BFO2 and a molecular weight of 208.04 g/mol. Its IUPAC name is 1-butoxy-5-fluoro-3H-2,1-benzoxaborole.

Molecular Properties

Compound Name1-butoxy-5-fluoro-3H-2,1-benzoxaborole
PubChem CID90324234
Molecular FormulaC11H14BFO2
Molecular Weight208.04 g/mol
Exact Mass208.11
IUPAC Name1-butoxy-5-fluoro-3H-2,1-benzoxaborole
SMILESCCCCOB1OCc2cc(F)ccc21
InChIInChI=1S/C11H14BFO2/c1-2-3-6-14-12-11-5-4-10(13)7-9(11)8-15-12/h4-5,7H,2-3,6,8H2,1H3
InChIKeyZOTZKLWUFYIVJI-UHFFFAOYSA-N
XLogP1.87
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.04
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-butoxy-5-fluoro-3H-2,1-benzoxaborole 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

1-decoxy-3H-2,1-benzoxaborole
CID 142602018
N-methyl-2-[(5-methyl-3H-2,1-benzoxaborol-1-yl)oxy]ethanamine
CID 149205156
5-(4-fluorophenoxy)-1-hydroxy-3H-2,1-benzoxaborole
CID 44591599
6-butyl-2-(2,4-difluorophenyl)-1,3,6,2-dioxazaborocane
CID 91800382
[4-(5-fluoro-3H-2,1-benzoxaborol-1-yl)phenyl]methanamine
CID 11424997
5-chloro-1-methyl-3H-2,1-benzoxaborole;5-fluoro-1-methyl-3H-2,1-benzoxaborole;1-methyl-3H-2,1-benzoxaborole
CID 161115206
[3-(5-fluoro-3H-2,1-benzoxaborol-1-yl)phenyl]methanol
CID 59855526
6-fluoro-3-pentyl-3,4-dihydro-2H-chromene
CID 151913158
2-aminobutan-1-ol;1-[(5-chloro-3H-2,1-benzoxaborol-1-yl)oxy]butan-2-amine;5-chloro-1-hydroxy-3H-2,1-benzoxaborole
CID 159346113
2-(2-fluoro-4-octoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 158403225
2-butoxy-7-fluorophenanthrene
CID 18377931
4-butoxy-N-[[(2S)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]benzamide
CID 92757640

Frequently Asked Questions

What is the IUPAC name of 1-butoxy-5-fluoro-3H-2,1-benzoxaborole?
The IUPAC name of 1-butoxy-5-fluoro-3H-2,1-benzoxaborole (CID 90324234) is 1-butoxy-5-fluoro-3H-2,1-benzoxaborole.
What is the SMILES notation for 1-butoxy-5-fluoro-3H-2,1-benzoxaborole?
The canonical SMILES for 1-butoxy-5-fluoro-3H-2,1-benzoxaborole is CCCCOB1OCc2cc(F)ccc21.
What is the InChIKey of 1-butoxy-5-fluoro-3H-2,1-benzoxaborole?
The InChIKey is ZOTZKLWUFYIVJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BFO2/c1-2-3-6-14-12-11-5-4-10(13)7-9(11)8-15-12/h4-5,7H,2-3,6,8H2,1H3.
What are the key properties of 1-butoxy-5-fluoro-3H-2,1-benzoxaborole?
1-butoxy-5-fluoro-3H-2,1-benzoxaborole has a molecular weight of 208.04 g/mol, XLogP of 1.87, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxy-5-fluoro-3H-2,1-benzoxaborole is sourced from PubChem (CID 90324234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).