1-[4-fluoro-2-(methylamino)phenyl]-1,4-azaborinane-4-carbonitrile

C12H15BFN3 — CID 143665905

IUPAC1-[4-fluoro-2-(methylamino)phenyl]-1,4-azaborinane-4-carbonitrile
SMILESCNc1cc(F)ccc1N1CCB(C#N)CC1
InChIInChI=1S/C12H15BFN3/c1-16-11-8-10(14)2-3-12(11)17-6-4-13(9-15)5-7-17/h2-3,8,16H,4-7H2,1H3
InChIKeyIHGDGMYJHLKTDJ-UHFFFAOYSA-N
MW231.08 g/mol
LogP2.24
Rot. Bonds2

About 1-[4-fluoro-2-(methylamino)phenyl]-1,4-azaborinane-4-carbonitrile

1-[4-fluoro-2-(methylamino)phenyl]-1,4-azaborinane-4-carbonitrile (PubChem CID 143665905) has the molecular formula C12H15BFN3 and a molecular weight of 231.08 g/mol. Its IUPAC name is 1-[4-fluoro-2-(methylamino)phenyl]-1,4-azaborinane-4-carbonitrile.

Molecular Properties

Compound Name1-[4-fluoro-2-(methylamino)phenyl]-1,4-azaborinane-4-carbonitrile
PubChem CID143665905
Molecular FormulaC12H15BFN3
Molecular Weight231.08 g/mol
Exact Mass231.13
IUPAC Name1-[4-fluoro-2-(methylamino)phenyl]-1,4-azaborinane-4-carbonitrile
SMILESCNc1cc(F)ccc1N1CCB(C#N)CC1
InChIInChI=1S/C12H15BFN3/c1-16-11-8-10(14)2-3-12(11)17-6-4-13(9-15)5-7-17/h2-3,8,16H,4-7H2,1H3
InChIKeyIHGDGMYJHLKTDJ-UHFFFAOYSA-N
XLogP2.24
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.08
LogP ≤ 52.24
H-Bond Donors ≤ 51
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 1-[4-fluoro-2-(methylamino)phenyl]-1,4-azaborinane-4-carbonitrile?
The IUPAC name of 1-[4-fluoro-2-(methylamino)phenyl]-1,4-azaborinane-4-carbonitrile (CID 143665905) is 1-[4-fluoro-2-(methylamino)phenyl]-1,4-azaborinane-4-carbonitrile.
What is the SMILES notation for 1-[4-fluoro-2-(methylamino)phenyl]-1,4-azaborinane-4-carbonitrile?
The canonical SMILES for 1-[4-fluoro-2-(methylamino)phenyl]-1,4-azaborinane-4-carbonitrile is CNc1cc(F)ccc1N1CCB(C#N)CC1.
What is the InChIKey of 1-[4-fluoro-2-(methylamino)phenyl]-1,4-azaborinane-4-carbonitrile?
The InChIKey is IHGDGMYJHLKTDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BFN3/c1-16-11-8-10(14)2-3-12(11)17-6-4-13(9-15)5-7-17/h2-3,8,16H,4-7H2,1H3.
What are the key properties of 1-[4-fluoro-2-(methylamino)phenyl]-1,4-azaborinane-4-carbonitrile?
1-[4-fluoro-2-(methylamino)phenyl]-1,4-azaborinane-4-carbonitrile has a molecular weight of 231.08 g/mol, XLogP of 2.24, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-fluoro-2-(methylamino)phenyl]-1,4-azaborinane-4-carbonitrile is sourced from PubChem (CID 143665905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).