3-[(5-fluoro-3H-2,1-benzoxaborol-1-yl)oxy]-N,N-dimethylpropan-1-amine

C12H17BFNO2 — CID 90324337

IUPAC3-[(5-fluoro-3H-2,1-benzoxaborol-1-yl)oxy]-N,N-dimethylpropan-1-amine
SMILESCN(C)CCCOB1OCc2cc(F)ccc21
InChIInChI=1S/C12H17BFNO2/c1-15(2)6-3-7-16-13-12-5-4-11(14)8-10(12)9-17-13/h4-5,8H,3,6-7,9H2,1-2H3
InChIKeyLRYUYJDLKWGNIZ-UHFFFAOYSA-N
MW237.08 g/mol
LogP1.02
Rot. Bonds5

About 3-[(5-fluoro-3H-2,1-benzoxaborol-1-yl)oxy]-N,N-dimethylpropan-1-amine

3-[(5-fluoro-3H-2,1-benzoxaborol-1-yl)oxy]-N,N-dimethylpropan-1-amine (PubChem CID 90324337) has the molecular formula C12H17BFNO2 and a molecular weight of 237.08 g/mol. Its IUPAC name is 3-[(5-fluoro-3H-2,1-benzoxaborol-1-yl)oxy]-N,N-dimethylpropan-1-amine.

Molecular Properties

Compound Name3-[(5-fluoro-3H-2,1-benzoxaborol-1-yl)oxy]-N,N-dimethylpropan-1-amine
PubChem CID90324337
Molecular FormulaC12H17BFNO2
Molecular Weight237.08 g/mol
Exact Mass237.13
IUPAC Name3-[(5-fluoro-3H-2,1-benzoxaborol-1-yl)oxy]-N,N-dimethylpropan-1-amine
SMILESCN(C)CCCOB1OCc2cc(F)ccc21
InChIInChI=1S/C12H17BFNO2/c1-15(2)6-3-7-16-13-12-5-4-11(14)8-10(12)9-17-13/h4-5,8H,3,6-7,9H2,1-2H3
InChIKeyLRYUYJDLKWGNIZ-UHFFFAOYSA-N
XLogP1.02
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.08
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-fluoro-3H-2,1-benzoxaborol-1-yl)oxy]-N,N-dimethylpropan-1-amine?
The IUPAC name of 3-[(5-fluoro-3H-2,1-benzoxaborol-1-yl)oxy]-N,N-dimethylpropan-1-amine (CID 90324337) is 3-[(5-fluoro-3H-2,1-benzoxaborol-1-yl)oxy]-N,N-dimethylpropan-1-amine.
What is the SMILES notation for 3-[(5-fluoro-3H-2,1-benzoxaborol-1-yl)oxy]-N,N-dimethylpropan-1-amine?
The canonical SMILES for 3-[(5-fluoro-3H-2,1-benzoxaborol-1-yl)oxy]-N,N-dimethylpropan-1-amine is CN(C)CCCOB1OCc2cc(F)ccc21.
What is the InChIKey of 3-[(5-fluoro-3H-2,1-benzoxaborol-1-yl)oxy]-N,N-dimethylpropan-1-amine?
The InChIKey is LRYUYJDLKWGNIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BFNO2/c1-15(2)6-3-7-16-13-12-5-4-11(14)8-10(12)9-17-13/h4-5,8H,3,6-7,9H2,1-2H3.
What are the key properties of 3-[(5-fluoro-3H-2,1-benzoxaborol-1-yl)oxy]-N,N-dimethylpropan-1-amine?
3-[(5-fluoro-3H-2,1-benzoxaborol-1-yl)oxy]-N,N-dimethylpropan-1-amine has a molecular weight of 237.08 g/mol, XLogP of 1.02, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-fluoro-3H-2,1-benzoxaborol-1-yl)oxy]-N,N-dimethylpropan-1-amine is sourced from PubChem (CID 90324337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).