methyl 4-(2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)benzoate

C21H21BF2N2O2 — CID 73353679

IUPACmethyl 4-(2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)benzoate
SMILESCOC(=O)c1ccc(C2=C3C(C)=CC(C)=[N+]3[B-](F)(F)n3c(C)cc(C)c32)cc1
InChIInChI=1S/C21H21BF2N2O2/c1-12-10-14(3)25-19(12)18(16-6-8-17(9-7-16)21(27)28-5)20-13(2)11-15(4)26(20)22(25,23)24/h6-11H,1-5H3
InChIKeyGUYUSFKVEHWMBK-UHFFFAOYSA-N
MW382.22 g/mol
LogP4.32
Rot. Bonds2

About methyl 4-(2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)benzoate

methyl 4-(2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)benzoate (PubChem CID 73353679) has the molecular formula C21H21BF2N2O2 and a molecular weight of 382.22 g/mol. Its IUPAC name is methyl 4-(2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-(2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)benzoate
PubChem CID73353679
Molecular FormulaC21H21BF2N2O2
Molecular Weight382.22 g/mol
Exact Mass382.17
IUPAC Namemethyl 4-(2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)benzoate
SMILESCOC(=O)c1ccc(C2=C3C(C)=CC(C)=[N+]3[B-](F)(F)n3c(C)cc(C)c32)cc1
InChIInChI=1S/C21H21BF2N2O2/c1-12-10-14(3)25-19(12)18(16-6-8-17(9-7-16)21(27)28-5)20-13(2)11-15(4)26(20)22(25,23)24/h6-11H,1-5H3
InChIKeyGUYUSFKVEHWMBK-UHFFFAOYSA-N
XLogP4.32
TPSA34.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.22
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze methyl 4-(2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)benzoate?
The IUPAC name of methyl 4-(2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)benzoate (CID 73353679) is methyl 4-(2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)benzoate.
What is the SMILES notation for methyl 4-(2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)benzoate?
The canonical SMILES for methyl 4-(2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)benzoate is COC(=O)c1ccc(C2=C3C(C)=CC(C)=[N+]3[B-](F)(F)n3c(C)cc(C)c32)cc1.
What is the InChIKey of methyl 4-(2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)benzoate?
The InChIKey is GUYUSFKVEHWMBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BF2N2O2/c1-12-10-14(3)25-19(12)18(16-6-8-17(9-7-16)21(27)28-5)20-13(2)11-15(4)26(20)22(25,23)24/h6-11H,1-5H3.
What are the key properties of methyl 4-(2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)benzoate?
methyl 4-(2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)benzoate has a molecular weight of 382.22 g/mol, XLogP of 4.32, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)benzoate is sourced from PubChem (CID 73353679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).