5-chloro-1-methyl-3H-2,1-benzoxaborole;5-fluoro-1-methyl-3H-2,1-benzoxaborole;1-methyl-3H-2,1-benzoxaborole

C24H25B3ClFO3 — CID 161115206

IUPAC5-chloro-1-methyl-3H-2,1-benzoxaborole;5-fluoro-1-methyl-3H-2,1-benzoxaborole;1-methyl-3H-2,1-benzoxaborole
SMILESCB1OCc2cc(Cl)ccc21.CB1OCc2cc(F)ccc21.CB1OCc2ccccc21
InChIInChI=1S/C8H8BClO.C8H8BFO.C8H9BO/c2*1-9-8-3-2-7(10)4-6(8)5-11-9;1-9-8-5-3-2-4-7(8)6-10-9/h2*2-4H,5H2,1H3;2-5H,6H2,1H3
InChIKeyUKFNZWFAUYINIE-UHFFFAOYSA-N
MW448.35 g/mol
LogP3.93
Rot. Bonds

About 5-chloro-1-methyl-3H-2,1-benzoxaborole;5-fluoro-1-methyl-3H-2,1-benzoxaborole;1-methyl-3H-2,1-benzoxaborole

5-chloro-1-methyl-3H-2,1-benzoxaborole;5-fluoro-1-methyl-3H-2,1-benzoxaborole;1-methyl-3H-2,1-benzoxaborole (PubChem CID 161115206) has the molecular formula C24H25B3ClFO3 and a molecular weight of 448.35 g/mol. Its IUPAC name is 5-chloro-1-methyl-3H-2,1-benzoxaborole;5-fluoro-1-methyl-3H-2,1-benzoxaborole;1-methyl-3H-2,1-benzoxaborole.

Molecular Properties

Compound Name5-chloro-1-methyl-3H-2,1-benzoxaborole;5-fluoro-1-methyl-3H-2,1-benzoxaborole;1-methyl-3H-2,1-benzoxaborole
PubChem CID161115206
Molecular FormulaC24H25B3ClFO3
Molecular Weight448.35 g/mol
Exact Mass448.18
IUPAC Name5-chloro-1-methyl-3H-2,1-benzoxaborole;5-fluoro-1-methyl-3H-2,1-benzoxaborole;1-methyl-3H-2,1-benzoxaborole
SMILESCB1OCc2cc(Cl)ccc21.CB1OCc2cc(F)ccc21.CB1OCc2ccccc21
InChIInChI=1S/C8H8BClO.C8H8BFO.C8H9BO/c2*1-9-8-3-2-7(10)4-6(8)5-11-9;1-9-8-5-3-2-4-7(8)6-10-9/h2*2-4H,5H2,1H3;2-5H,6H2,1H3
InChIKeyUKFNZWFAUYINIE-UHFFFAOYSA-N
XLogP3.93
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.35
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3H-2,1-benzoxaborol-1-yl)-5-chlorophenol
CID 59855523
1-(1-benzothiophen-3-yl)-5-fluoro-3H-2,1-benzoxaborole
CID 59008805
1-butoxy-5-fluoro-3H-2,1-benzoxaborole
CID 90324234
5-fluoro-1-(furan-3-yl)-3H-2,1-benzoxaborole
CID 11845746
4-chloro-2-fluoro-1-methylbenzene;4-fluoro-1,2-dimethylbenzene
CID 143759785
1-(2,4-dimethoxyphenyl)-5-fluoro-3H-2,1-benzoxaborole
CID 24831026
1-[(5-chloro-3H-2,1-benzoxaborol-1-yl)amino]propan-2-ol
CID 90145687
[3-(5-fluoro-3H-2,1-benzoxaborol-1-yl)phenyl]methanol
CID 59855526
5-fluoro-1-(2-methoxy-5-methylphenyl)-3H-2,1-benzoxaborole
CID 24831187
5-[(3,4-diisocyanophenyl)methyl]-1-methyl-3H-2,1-benzoxaborole
CID 167596794
[4-(5-fluoro-3H-2,1-benzoxaborol-1-yl)phenyl]methanamine
CID 11424997
7-chloro-4-(5-fluoro-2-methylphenyl)-5H-1,4-benzoxazepin-3-one
CID 53152733

Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-methyl-3H-2,1-benzoxaborole;5-fluoro-1-methyl-3H-2,1-benzoxaborole;1-methyl-3H-2,1-benzoxaborole?
The IUPAC name of 5-chloro-1-methyl-3H-2,1-benzoxaborole;5-fluoro-1-methyl-3H-2,1-benzoxaborole;1-methyl-3H-2,1-benzoxaborole (CID 161115206) is 5-chloro-1-methyl-3H-2,1-benzoxaborole;5-fluoro-1-methyl-3H-2,1-benzoxaborole;1-methyl-3H-2,1-benzoxaborole.
What is the SMILES notation for 5-chloro-1-methyl-3H-2,1-benzoxaborole;5-fluoro-1-methyl-3H-2,1-benzoxaborole;1-methyl-3H-2,1-benzoxaborole?
The canonical SMILES for 5-chloro-1-methyl-3H-2,1-benzoxaborole;5-fluoro-1-methyl-3H-2,1-benzoxaborole;1-methyl-3H-2,1-benzoxaborole is CB1OCc2cc(Cl)ccc21.CB1OCc2cc(F)ccc21.CB1OCc2ccccc21.
What is the InChIKey of 5-chloro-1-methyl-3H-2,1-benzoxaborole;5-fluoro-1-methyl-3H-2,1-benzoxaborole;1-methyl-3H-2,1-benzoxaborole?
The InChIKey is UKFNZWFAUYINIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BClO.C8H8BFO.C8H9BO/c2*1-9-8-3-2-7(10)4-6(8)5-11-9;1-9-8-5-3-2-4-7(8)6-10-9/h2*2-4H,5H2,1H3;2-5H,6H2,1H3.
What are the key properties of 5-chloro-1-methyl-3H-2,1-benzoxaborole;5-fluoro-1-methyl-3H-2,1-benzoxaborole;1-methyl-3H-2,1-benzoxaborole?
5-chloro-1-methyl-3H-2,1-benzoxaborole;5-fluoro-1-methyl-3H-2,1-benzoxaborole;1-methyl-3H-2,1-benzoxaborole has a molecular weight of 448.35 g/mol, XLogP of 3.93, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-methyl-3H-2,1-benzoxaborole;5-fluoro-1-methyl-3H-2,1-benzoxaborole;1-methyl-3H-2,1-benzoxaborole is sourced from PubChem (CID 161115206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).