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)benzene-1,2-diamine

C19H21BF2N4 — CID 102081742

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)benzene-1,2-diamine
SMILESCC1=CC(C)=[N+]2C1=C(c1ccc(N)c(N)c1)c1c(C)cc(C)n1[B-]2(F)F
InChIInChI=1S/C19H21BF2N4/c1-10-7-12(3)25-18(10)17(14-5-6-15(23)16(24)9-14)19-11(2)8-13(4)26(19)20(25,21)22/h5-9H,23-24H2,1-4H3
InChIKeyAKGSPIHPDODTGG-UHFFFAOYSA-N
MW354.21 g/mol
LogP3.70
Rot. Bonds1

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)benzene-1,2-diamine

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)benzene-1,2-diamine (PubChem CID 102081742) has the molecular formula C19H21BF2N4 and a molecular weight of 354.21 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)benzene-1,2-diamine.

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)benzene-1,2-diamine
PubChem CID102081742
Molecular FormulaC19H21BF2N4
Molecular Weight354.21 g/mol
Exact Mass354.18
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)benzene-1,2-diamine
SMILESCC1=CC(C)=[N+]2C1=C(c1ccc(N)c(N)c1)c1c(C)cc(C)n1[B-]2(F)F
InChIInChI=1S/C19H21BF2N4/c1-10-7-12(3)25-18(10)17(14-5-6-15(23)16(24)9-14)19-11(2)8-13(4)26(19)20(25,21)22/h5-9H,23-24H2,1-4H3
InChIKeyAKGSPIHPDODTGG-UHFFFAOYSA-N
XLogP3.70
TPSA59.98 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.21
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'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)benzene-1,2-diamine?
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)benzene-1,2-diamine (CID 102081742) 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)benzene-1,2-diamine.
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)benzene-1,2-diamine?
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)benzene-1,2-diamine is CC1=CC(C)=[N+]2C1=C(c1ccc(N)c(N)c1)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)benzene-1,2-diamine?
The InChIKey is AKGSPIHPDODTGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BF2N4/c1-10-7-12(3)25-18(10)17(14-5-6-15(23)16(24)9-14)19-11(2)8-13(4)26(19)20(25,21)22/h5-9H,23-24H2,1-4H3.
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)benzene-1,2-diamine?
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)benzene-1,2-diamine has a molecular weight of 354.21 g/mol, XLogP of 3.70, 1 rotatable bonds, 2 hydrogen bond donors, and 3 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)benzene-1,2-diamine is sourced from PubChem (CID 102081742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).