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)benzoic acid

C20H19BF2N2O2 — CID 102150781

IUPAC4-(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)benzoic acid
SMILESCC1=CC(C)=[N+]2C1=C(c1ccc(C(=O)O)cc1)c1c(C)cc(C)n1[B-]2(F)F
InChIInChI=1S/C20H19BF2N2O2/c1-11-9-13(3)24-18(11)17(15-5-7-16(8-6-15)20(26)27)19-12(2)10-14(4)25(19)21(24,22)23/h5-10H,1-4H3,(H,26,27)
InChIKeyLSGGIECGYIBGDU-UHFFFAOYSA-N
MW368.19 g/mol
LogP4.23
Rot. Bonds2

About 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)benzoic acid

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)benzoic acid (PubChem CID 102150781) has the molecular formula C20H19BF2N2O2 and a molecular weight of 368.19 g/mol. Its IUPAC name is 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)benzoic acid.

Molecular Properties

Compound Name4-(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)benzoic acid
PubChem CID102150781
Molecular FormulaC20H19BF2N2O2
Molecular Weight368.19 g/mol
Exact Mass368.15
IUPAC Name4-(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)benzoic acid
SMILESCC1=CC(C)=[N+]2C1=C(c1ccc(C(=O)O)cc1)c1c(C)cc(C)n1[B-]2(F)F
InChIInChI=1S/C20H19BF2N2O2/c1-11-9-13(3)24-18(11)17(15-5-7-16(8-6-15)20(26)27)19-12(2)10-14(4)25(19)21(24,22)23/h5-10H,1-4H3,(H,26,27)
InChIKeyLSGGIECGYIBGDU-UHFFFAOYSA-N
XLogP4.23
TPSA45.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.19
LogP ≤ 54.23
H-Bond Donors ≤ 51
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 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)benzoic acid?
The IUPAC name of 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)benzoic acid (CID 102150781) is 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)benzoic acid.
What is the SMILES notation for 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)benzoic acid?
The canonical SMILES for 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)benzoic acid is CC1=CC(C)=[N+]2C1=C(c1ccc(C(=O)O)cc1)c1c(C)cc(C)n1[B-]2(F)F.
What is the InChIKey of 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)benzoic acid?
The InChIKey is LSGGIECGYIBGDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BF2N2O2/c1-11-9-13(3)24-18(11)17(15-5-7-16(8-6-15)20(26)27)19-12(2)10-14(4)25(19)21(24,22)23/h5-10H,1-4H3,(H,26,27).
What are the key properties of 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)benzoic acid?
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)benzoic acid has a molecular weight of 368.19 g/mol, XLogP of 4.23, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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)benzoic acid is sourced from PubChem (CID 102150781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).