3,3-difluoro-4-[(1S)-1-phenylethyl]-2-oxa-4-azonia-3-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraene

C15H14BF2NO — CID 139178890

IUPAC3,3-difluoro-4-[(1S)-1-phenylethyl]-2-oxa-4-azonia-3-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraene
SMILESC[C@@H](c1ccccc1)[N+]1=Cc2ccccc2O[B-]1(F)F
InChIInChI=1S/C15H14BF2NO/c1-12(13-7-3-2-4-8-13)19-11-14-9-5-6-10-15(14)20-16(19,17)18/h2-12H,1H3/t12-/m0/s1
InChIKeyQSVVGLPLDZFMIV-LBPRGKRZSA-N
MW273.09 g/mol
LogP3.65
Rot. Bonds2

About 3,3-difluoro-4-[(1S)-1-phenylethyl]-2-oxa-4-azonia-3-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraene

3,3-difluoro-4-[(1S)-1-phenylethyl]-2-oxa-4-azonia-3-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraene (PubChem CID 139178890) has the molecular formula C15H14BF2NO and a molecular weight of 273.09 g/mol. Its IUPAC name is 3,3-difluoro-4-[(1S)-1-phenylethyl]-2-oxa-4-azonia-3-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraene.

Molecular Properties

Compound Name3,3-difluoro-4-[(1S)-1-phenylethyl]-2-oxa-4-azonia-3-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraene
PubChem CID139178890
Molecular FormulaC15H14BF2NO
Molecular Weight273.09 g/mol
Exact Mass273.11
IUPAC Name3,3-difluoro-4-[(1S)-1-phenylethyl]-2-oxa-4-azonia-3-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraene
SMILESC[C@@H](c1ccccc1)[N+]1=Cc2ccccc2O[B-]1(F)F
InChIInChI=1S/C15H14BF2NO/c1-12(13-7-3-2-4-8-13)19-11-14-9-5-6-10-15(14)20-16(19,17)18/h2-12H,1H3/t12-/m0/s1
InChIKeyQSVVGLPLDZFMIV-LBPRGKRZSA-N
XLogP3.65
TPSA12.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.09
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 3,3-difluoro-4-[(1S)-1-phenylethyl]-2-oxa-4-azonia-3-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraene?
The IUPAC name of 3,3-difluoro-4-[(1S)-1-phenylethyl]-2-oxa-4-azonia-3-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraene (CID 139178890) is 3,3-difluoro-4-[(1S)-1-phenylethyl]-2-oxa-4-azonia-3-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraene.
What is the SMILES notation for 3,3-difluoro-4-[(1S)-1-phenylethyl]-2-oxa-4-azonia-3-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraene?
The canonical SMILES for 3,3-difluoro-4-[(1S)-1-phenylethyl]-2-oxa-4-azonia-3-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraene is C[C@@H](c1ccccc1)[N+]1=Cc2ccccc2O[B-]1(F)F.
What is the InChIKey of 3,3-difluoro-4-[(1S)-1-phenylethyl]-2-oxa-4-azonia-3-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraene?
The InChIKey is QSVVGLPLDZFMIV-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H14BF2NO/c1-12(13-7-3-2-4-8-13)19-11-14-9-5-6-10-15(14)20-16(19,17)18/h2-12H,1H3/t12-/m0/s1.
What are the key properties of 3,3-difluoro-4-[(1S)-1-phenylethyl]-2-oxa-4-azonia-3-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraene?
3,3-difluoro-4-[(1S)-1-phenylethyl]-2-oxa-4-azonia-3-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraene has a molecular weight of 273.09 g/mol, XLogP of 3.65, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-4-[(1S)-1-phenylethyl]-2-oxa-4-azonia-3-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraene is sourced from PubChem (CID 139178890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).