N-ethyl-N-[[3-(5-fluoro-3H-2,1-benzoxaborol-1-yl)phenyl]methyl]ethanamine

C18H21BFNO — CID 59008776

IUPACN-ethyl-N-[[3-(5-fluoro-3H-2,1-benzoxaborol-1-yl)phenyl]methyl]ethanamine
SMILESCCN(CC)Cc1cccc(B2OCc3cc(F)ccc32)c1
InChIInChI=1S/C18H21BFNO/c1-3-21(4-2)12-14-6-5-7-16(10-14)19-18-9-8-17(20)11-15(18)13-22-19/h5-11H,3-4,12-13H2,1-2H3
InChIKeyKTFDSTLBUCGBLK-UHFFFAOYSA-N
MW297.18 g/mol
LogP2.30
Rot. Bonds5

About N-ethyl-N-[[3-(5-fluoro-3H-2,1-benzoxaborol-1-yl)phenyl]methyl]ethanamine

N-ethyl-N-[[3-(5-fluoro-3H-2,1-benzoxaborol-1-yl)phenyl]methyl]ethanamine (PubChem CID 59008776) has the molecular formula C18H21BFNO and a molecular weight of 297.18 g/mol. Its IUPAC name is N-ethyl-N-[[3-(5-fluoro-3H-2,1-benzoxaborol-1-yl)phenyl]methyl]ethanamine.

Molecular Properties

Compound NameN-ethyl-N-[[3-(5-fluoro-3H-2,1-benzoxaborol-1-yl)phenyl]methyl]ethanamine
PubChem CID59008776
Molecular FormulaC18H21BFNO
Molecular Weight297.18 g/mol
Exact Mass297.17
IUPAC NameN-ethyl-N-[[3-(5-fluoro-3H-2,1-benzoxaborol-1-yl)phenyl]methyl]ethanamine
SMILESCCN(CC)Cc1cccc(B2OCc3cc(F)ccc32)c1
InChIInChI=1S/C18H21BFNO/c1-3-21(4-2)12-14-6-5-7-16(10-14)19-18-9-8-17(20)11-15(18)13-22-19/h5-11H,3-4,12-13H2,1-2H3
InChIKeyKTFDSTLBUCGBLK-UHFFFAOYSA-N
XLogP2.30
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.18
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-ethyl-N-[[3-(5-fluoro-3H-2,1-benzoxaborol-1-yl)phenyl]methyl]ethanamine?
The IUPAC name of N-ethyl-N-[[3-(5-fluoro-3H-2,1-benzoxaborol-1-yl)phenyl]methyl]ethanamine (CID 59008776) is N-ethyl-N-[[3-(5-fluoro-3H-2,1-benzoxaborol-1-yl)phenyl]methyl]ethanamine.
What is the SMILES notation for N-ethyl-N-[[3-(5-fluoro-3H-2,1-benzoxaborol-1-yl)phenyl]methyl]ethanamine?
The canonical SMILES for N-ethyl-N-[[3-(5-fluoro-3H-2,1-benzoxaborol-1-yl)phenyl]methyl]ethanamine is CCN(CC)Cc1cccc(B2OCc3cc(F)ccc32)c1.
What is the InChIKey of N-ethyl-N-[[3-(5-fluoro-3H-2,1-benzoxaborol-1-yl)phenyl]methyl]ethanamine?
The InChIKey is KTFDSTLBUCGBLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BFNO/c1-3-21(4-2)12-14-6-5-7-16(10-14)19-18-9-8-17(20)11-15(18)13-22-19/h5-11H,3-4,12-13H2,1-2H3.
What are the key properties of N-ethyl-N-[[3-(5-fluoro-3H-2,1-benzoxaborol-1-yl)phenyl]methyl]ethanamine?
N-ethyl-N-[[3-(5-fluoro-3H-2,1-benzoxaborol-1-yl)phenyl]methyl]ethanamine has a molecular weight of 297.18 g/mol, XLogP of 2.30, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[[3-(5-fluoro-3H-2,1-benzoxaborol-1-yl)phenyl]methyl]ethanamine is sourced from PubChem (CID 59008776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).