8-(3-chloro-4-pyridinyl)-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-pentaene

C18H17BClF2N3 — CID 139176234

IUPAC8-(3-chloro-4-pyridinyl)-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-pentaene
SMILESCC1=CC(C)=[N+]2C1=C(c1ccncc1Cl)c1c(C)cc(C)n1[B-]2(F)F
InChIInChI=1S/C18H17BClF2N3/c1-10-7-12(3)24-17(10)16(14-5-6-23-9-15(14)20)18-11(2)8-13(4)25(18)19(24,21)22/h5-9H,1-4H3
InChIKeyGQMFQMJXRIWLDP-UHFFFAOYSA-N
MW359.62 g/mol
LogP4.58
Rot. Bonds1

About 8-(3-chloro-4-pyridinyl)-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-pentaene

8-(3-chloro-4-pyridinyl)-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-pentaene (PubChem CID 139176234) has the molecular formula C18H17BClF2N3 and a molecular weight of 359.62 g/mol. Its IUPAC name is 8-(3-chloro-4-pyridinyl)-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-pentaene.

Molecular Properties

Compound Name8-(3-chloro-4-pyridinyl)-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-pentaene
PubChem CID139176234
Molecular FormulaC18H17BClF2N3
Molecular Weight359.62 g/mol
Exact Mass359.12
IUPAC Name8-(3-chloro-4-pyridinyl)-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-pentaene
SMILESCC1=CC(C)=[N+]2C1=C(c1ccncc1Cl)c1c(C)cc(C)n1[B-]2(F)F
InChIInChI=1S/C18H17BClF2N3/c1-10-7-12(3)24-17(10)16(14-5-6-23-9-15(14)20)18-11(2)8-13(4)25(18)19(24,21)22/h5-9H,1-4H3
InChIKeyGQMFQMJXRIWLDP-UHFFFAOYSA-N
XLogP4.58
TPSA20.83 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.62
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 8-(3-chloro-4-pyridinyl)-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-pentaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-(3-chloro-4-pyridinyl)-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-pentaene?
The IUPAC name of 8-(3-chloro-4-pyridinyl)-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-pentaene (CID 139176234) is 8-(3-chloro-4-pyridinyl)-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-pentaene.
What is the SMILES notation for 8-(3-chloro-4-pyridinyl)-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-pentaene?
The canonical SMILES for 8-(3-chloro-4-pyridinyl)-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-pentaene is CC1=CC(C)=[N+]2C1=C(c1ccncc1Cl)c1c(C)cc(C)n1[B-]2(F)F.
What is the InChIKey of 8-(3-chloro-4-pyridinyl)-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-pentaene?
The InChIKey is GQMFQMJXRIWLDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BClF2N3/c1-10-7-12(3)24-17(10)16(14-5-6-23-9-15(14)20)18-11(2)8-13(4)25(18)19(24,21)22/h5-9H,1-4H3.
What are the key properties of 8-(3-chloro-4-pyridinyl)-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-pentaene?
8-(3-chloro-4-pyridinyl)-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-pentaene has a molecular weight of 359.62 g/mol, XLogP of 4.58, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-chloro-4-pyridinyl)-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-pentaene is sourced from PubChem (CID 139176234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).