2,2-difluoro-8-(2-methoxy-3-methylphenyl)-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene

C21H23BF2N2O — CID 102082107

IUPAC2,2-difluoro-8-(2-methoxy-3-methylphenyl)-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
SMILESCOc1c(C)cccc1C1=C2C(C)=CC(C)=[N+]2[B-](F)(F)n2c(C)cc(C)c21
InChIInChI=1S/C21H23BF2N2O/c1-12-8-7-9-17(21(12)27-6)18-19-13(2)10-15(4)25(19)22(23,24)26-16(5)11-14(3)20(18)26/h7-11H,1-6H3
InChIKeyBNRYLCTZKVMAEO-UHFFFAOYSA-N
MW368.24 g/mol
LogP4.85
Rot. Bonds2

About 2,2-difluoro-8-(2-methoxy-3-methylphenyl)-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene

2,2-difluoro-8-(2-methoxy-3-methylphenyl)-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene (PubChem CID 102082107) has the molecular formula C21H23BF2N2O and a molecular weight of 368.24 g/mol. Its IUPAC name is 2,2-difluoro-8-(2-methoxy-3-methylphenyl)-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene.

Molecular Properties

Compound Name2,2-difluoro-8-(2-methoxy-3-methylphenyl)-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
PubChem CID102082107
Molecular FormulaC21H23BF2N2O
Molecular Weight368.24 g/mol
Exact Mass368.19
IUPAC Name2,2-difluoro-8-(2-methoxy-3-methylphenyl)-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
SMILESCOc1c(C)cccc1C1=C2C(C)=CC(C)=[N+]2[B-](F)(F)n2c(C)cc(C)c21
InChIInChI=1S/C21H23BF2N2O/c1-12-8-7-9-17(21(12)27-6)18-19-13(2)10-15(4)25(19)22(23,24)26-16(5)11-14(3)20(18)26/h7-11H,1-6H3
InChIKeyBNRYLCTZKVMAEO-UHFFFAOYSA-N
XLogP4.85
TPSA17.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.24
LogP ≤ 54.85
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 2,2-difluoro-8-(2-methoxy-3-methylphenyl)-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene?
The IUPAC name of 2,2-difluoro-8-(2-methoxy-3-methylphenyl)-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene (CID 102082107) is 2,2-difluoro-8-(2-methoxy-3-methylphenyl)-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene.
What is the SMILES notation for 2,2-difluoro-8-(2-methoxy-3-methylphenyl)-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene?
The canonical SMILES for 2,2-difluoro-8-(2-methoxy-3-methylphenyl)-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene is COc1c(C)cccc1C1=C2C(C)=CC(C)=[N+]2[B-](F)(F)n2c(C)cc(C)c21.
What is the InChIKey of 2,2-difluoro-8-(2-methoxy-3-methylphenyl)-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene?
The InChIKey is BNRYLCTZKVMAEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BF2N2O/c1-12-8-7-9-17(21(12)27-6)18-19-13(2)10-15(4)25(19)22(23,24)26-16(5)11-14(3)20(18)26/h7-11H,1-6H3.
What are the key properties of 2,2-difluoro-8-(2-methoxy-3-methylphenyl)-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene?
2,2-difluoro-8-(2-methoxy-3-methylphenyl)-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene has a molecular weight of 368.24 g/mol, XLogP of 4.85, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-8-(2-methoxy-3-methylphenyl)-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene is sourced from PubChem (CID 102082107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).