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

C17H11BCl2F2N2O2 — CID 139173160

IUPACmethyl 4-(4,12-dichloro-2,2-difluoro-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=CC(Cl)=[N+]3[B-](F)(F)n3c(Cl)ccc32)cc1
InChIInChI=1S/C17H11BCl2F2N2O2/c1-26-17(25)11-4-2-10(3-5-11)16-12-6-8-14(19)23(12)18(21,22)24-13(16)7-9-15(24)20/h2-9H,1H3
InChIKeyIYMDMMOGCICZKL-UHFFFAOYSA-N
MW395.00 g/mol
LogP4.14
Rot. Bonds2

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

methyl 4-(4,12-dichloro-2,2-difluoro-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)benzoate (PubChem CID 139173160) has the molecular formula C17H11BCl2F2N2O2 and a molecular weight of 395.00 g/mol. Its IUPAC name is methyl 4-(4,12-dichloro-2,2-difluoro-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-(4,12-dichloro-2,2-difluoro-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)benzoate
PubChem CID139173160
Molecular FormulaC17H11BCl2F2N2O2
Molecular Weight395.00 g/mol
Exact Mass394.03
IUPAC Namemethyl 4-(4,12-dichloro-2,2-difluoro-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=CC(Cl)=[N+]3[B-](F)(F)n3c(Cl)ccc32)cc1
InChIInChI=1S/C17H11BCl2F2N2O2/c1-26-17(25)11-4-2-10(3-5-11)16-12-6-8-14(19)23(12)18(21,22)24-13(16)7-9-15(24)20/h2-9H,1H3
InChIKeyIYMDMMOGCICZKL-UHFFFAOYSA-N
XLogP4.14
TPSA34.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.00
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 4-(4,12-dichloro-2,2-difluoro-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-(4,12-dichloro-2,2-difluoro-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-(4,12-dichloro-2,2-difluoro-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)benzoate (CID 139173160) is methyl 4-(4,12-dichloro-2,2-difluoro-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-(4,12-dichloro-2,2-difluoro-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-(4,12-dichloro-2,2-difluoro-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=CC(Cl)=[N+]3[B-](F)(F)n3c(Cl)ccc32)cc1.
What is the InChIKey of methyl 4-(4,12-dichloro-2,2-difluoro-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 IYMDMMOGCICZKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11BCl2F2N2O2/c1-26-17(25)11-4-2-10(3-5-11)16-12-6-8-14(19)23(12)18(21,22)24-13(16)7-9-15(24)20/h2-9H,1H3.
What are the key properties of methyl 4-(4,12-dichloro-2,2-difluoro-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)benzoate?
methyl 4-(4,12-dichloro-2,2-difluoro-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 395.00 g/mol, XLogP of 4.14, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4,12-dichloro-2,2-difluoro-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 139173160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).