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

C13H19BFNO2 — CID 174356339

IUPACN-[2-[(5-fluoro-3H-2,1-benzoxaborol-1-yl)oxy]ethyl]-N-methylpropan-1-amine
SMILESCCCN(C)CCOB1OCc2cc(F)ccc21
InChIInChI=1S/C13H19BFNO2/c1-3-6-16(2)7-8-17-14-13-5-4-12(15)9-11(13)10-18-14/h4-5,9H,3,6-8,10H2,1-2H3
InChIKeyLTMJMJQWXFVFGH-UHFFFAOYSA-N
MW251.11 g/mol
LogP1.41
Rot. Bonds6

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

N-[2-[(5-fluoro-3H-2,1-benzoxaborol-1-yl)oxy]ethyl]-N-methylpropan-1-amine (PubChem CID 174356339) has the molecular formula C13H19BFNO2 and a molecular weight of 251.11 g/mol. Its IUPAC name is N-[2-[(5-fluoro-3H-2,1-benzoxaborol-1-yl)oxy]ethyl]-N-methylpropan-1-amine.

Molecular Properties

Compound NameN-[2-[(5-fluoro-3H-2,1-benzoxaborol-1-yl)oxy]ethyl]-N-methylpropan-1-amine
PubChem CID174356339
Molecular FormulaC13H19BFNO2
Molecular Weight251.11 g/mol
Exact Mass251.15
IUPAC NameN-[2-[(5-fluoro-3H-2,1-benzoxaborol-1-yl)oxy]ethyl]-N-methylpropan-1-amine
SMILESCCCN(C)CCOB1OCc2cc(F)ccc21
InChIInChI=1S/C13H19BFNO2/c1-3-6-16(2)7-8-17-14-13-5-4-12(15)9-11(13)10-18-14/h4-5,9H,3,6-8,10H2,1-2H3
InChIKeyLTMJMJQWXFVFGH-UHFFFAOYSA-N
XLogP1.41
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.11
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(5-fluoro-3H-2,1-benzoxaborol-1-yl)oxy]ethyl]-N-methylpropan-1-amine?
The IUPAC name of N-[2-[(5-fluoro-3H-2,1-benzoxaborol-1-yl)oxy]ethyl]-N-methylpropan-1-amine (CID 174356339) is N-[2-[(5-fluoro-3H-2,1-benzoxaborol-1-yl)oxy]ethyl]-N-methylpropan-1-amine.
What is the SMILES notation for N-[2-[(5-fluoro-3H-2,1-benzoxaborol-1-yl)oxy]ethyl]-N-methylpropan-1-amine?
The canonical SMILES for N-[2-[(5-fluoro-3H-2,1-benzoxaborol-1-yl)oxy]ethyl]-N-methylpropan-1-amine is CCCN(C)CCOB1OCc2cc(F)ccc21.
What is the InChIKey of N-[2-[(5-fluoro-3H-2,1-benzoxaborol-1-yl)oxy]ethyl]-N-methylpropan-1-amine?
The InChIKey is LTMJMJQWXFVFGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BFNO2/c1-3-6-16(2)7-8-17-14-13-5-4-12(15)9-11(13)10-18-14/h4-5,9H,3,6-8,10H2,1-2H3.
What are the key properties of N-[2-[(5-fluoro-3H-2,1-benzoxaborol-1-yl)oxy]ethyl]-N-methylpropan-1-amine?
N-[2-[(5-fluoro-3H-2,1-benzoxaborol-1-yl)oxy]ethyl]-N-methylpropan-1-amine has a molecular weight of 251.11 g/mol, XLogP of 1.41, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(5-fluoro-3H-2,1-benzoxaborol-1-yl)oxy]ethyl]-N-methylpropan-1-amine is sourced from PubChem (CID 174356339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).