3-(5-fluoro-3H-2,1-benzoxaborol-1-yl)benzonitrile

C14H9BFNO — CID 11276427

IUPAC3-(5-fluoro-3H-2,1-benzoxaborol-1-yl)benzonitrile
SMILESN#Cc1cccc(B2OCc3cc(F)ccc32)c1
InChIInChI=1S/C14H9BFNO/c16-13-4-5-14-11(7-13)9-18-15(14)12-3-1-2-10(6-12)8-17/h1-7H,9H2
InChIKeyAOGUUUKWDLUJOV-UHFFFAOYSA-N
MW237.04 g/mol
LogP1.33
Rot. Bonds1

About 3-(5-fluoro-3H-2,1-benzoxaborol-1-yl)benzonitrile

3-(5-fluoro-3H-2,1-benzoxaborol-1-yl)benzonitrile (PubChem CID 11276427) has the molecular formula C14H9BFNO and a molecular weight of 237.04 g/mol. Its IUPAC name is 3-(5-fluoro-3H-2,1-benzoxaborol-1-yl)benzonitrile.

Molecular Properties

Compound Name3-(5-fluoro-3H-2,1-benzoxaborol-1-yl)benzonitrile
PubChem CID11276427
Molecular FormulaC14H9BFNO
Molecular Weight237.04 g/mol
Exact Mass237.08
IUPAC Name3-(5-fluoro-3H-2,1-benzoxaborol-1-yl)benzonitrile
SMILESN#Cc1cccc(B2OCc3cc(F)ccc32)c1
InChIInChI=1S/C14H9BFNO/c16-13-4-5-14-11(7-13)9-18-15(14)12-3-1-2-10(6-12)8-17/h1-7H,9H2
InChIKeyAOGUUUKWDLUJOV-UHFFFAOYSA-N
XLogP1.33
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.04
LogP ≤ 51.33
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 3-(5-fluoro-3H-2,1-benzoxaborol-1-yl)benzonitrile?
The IUPAC name of 3-(5-fluoro-3H-2,1-benzoxaborol-1-yl)benzonitrile (CID 11276427) is 3-(5-fluoro-3H-2,1-benzoxaborol-1-yl)benzonitrile.
What is the SMILES notation for 3-(5-fluoro-3H-2,1-benzoxaborol-1-yl)benzonitrile?
The canonical SMILES for 3-(5-fluoro-3H-2,1-benzoxaborol-1-yl)benzonitrile is N#Cc1cccc(B2OCc3cc(F)ccc32)c1.
What is the InChIKey of 3-(5-fluoro-3H-2,1-benzoxaborol-1-yl)benzonitrile?
The InChIKey is AOGUUUKWDLUJOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BFNO/c16-13-4-5-14-11(7-13)9-18-15(14)12-3-1-2-10(6-12)8-17/h1-7H,9H2.
What are the key properties of 3-(5-fluoro-3H-2,1-benzoxaborol-1-yl)benzonitrile?
3-(5-fluoro-3H-2,1-benzoxaborol-1-yl)benzonitrile has a molecular weight of 237.04 g/mol, XLogP of 1.33, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-fluoro-3H-2,1-benzoxaborol-1-yl)benzonitrile is sourced from PubChem (CID 11276427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).