8-[2,6-di(propan-2-yl)phenyl]-7,7-difluoro-5,5-dimethyl-3-oxa-8-aza-6-azonia-7-boranuidatricyclo[7.4.0.02,6]trideca-1(13),2(6),9,11-tetraene

C23H29BF2N2O — CID 139176522

IUPAC8-[2,6-di(propan-2-yl)phenyl]-7,7-difluoro-5,5-dimethyl-3-oxa-8-aza-6-azonia-7-boranuidatricyclo[7.4.0.02,6]trideca-1(13),2(6),9,11-tetraene
SMILESCC(C)c1cccc(C(C)C)c1N1c2ccccc2C2=[N+]([B-]1(F)F)C(C)(C)CO2
InChIInChI=1S/C23H29BF2N2O/c1-15(2)17-11-9-12-18(16(3)4)21(17)27-20-13-8-7-10-19(20)22-28(24(27,25)26)23(5,6)14-29-22/h7-13,15-16H,14H2,1-6H3
InChIKeyMEPUULLXKRRCBP-UHFFFAOYSA-N
MW398.31 g/mol
LogP6.03
Rot. Bonds3

About 8-[2,6-di(propan-2-yl)phenyl]-7,7-difluoro-5,5-dimethyl-3-oxa-8-aza-6-azonia-7-boranuidatricyclo[7.4.0.02,6]trideca-1(13),2(6),9,11-tetraene

8-[2,6-di(propan-2-yl)phenyl]-7,7-difluoro-5,5-dimethyl-3-oxa-8-aza-6-azonia-7-boranuidatricyclo[7.4.0.02,6]trideca-1(13),2(6),9,11-tetraene (PubChem CID 139176522) has the molecular formula C23H29BF2N2O and a molecular weight of 398.31 g/mol. Its IUPAC name is 8-[2,6-di(propan-2-yl)phenyl]-7,7-difluoro-5,5-dimethyl-3-oxa-8-aza-6-azonia-7-boranuidatricyclo[7.4.0.02,6]trideca-1(13),2(6),9,11-tetraene.

Molecular Properties

Compound Name8-[2,6-di(propan-2-yl)phenyl]-7,7-difluoro-5,5-dimethyl-3-oxa-8-aza-6-azonia-7-boranuidatricyclo[7.4.0.02,6]trideca-1(13),2(6),9,11-tetraene
PubChem CID139176522
Molecular FormulaC23H29BF2N2O
Molecular Weight398.31 g/mol
Exact Mass398.23
IUPAC Name8-[2,6-di(propan-2-yl)phenyl]-7,7-difluoro-5,5-dimethyl-3-oxa-8-aza-6-azonia-7-boranuidatricyclo[7.4.0.02,6]trideca-1(13),2(6),9,11-tetraene
SMILESCC(C)c1cccc(C(C)C)c1N1c2ccccc2C2=[N+]([B-]1(F)F)C(C)(C)CO2
InChIInChI=1S/C23H29BF2N2O/c1-15(2)17-11-9-12-18(16(3)4)21(17)27-20-13-8-7-10-19(20)22-28(24(27,25)26)23(5,6)14-29-22/h7-13,15-16H,14H2,1-6H3
InChIKeyMEPUULLXKRRCBP-UHFFFAOYSA-N
XLogP6.03
TPSA15.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.31
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 8-[2,6-di(propan-2-yl)phenyl]-7,7-difluoro-5,5-dimethyl-3-oxa-8-aza-6-azonia-7-boranuidatricyclo[7.4.0.02,6]trideca-1(13),2(6),9,11-tetraene with MolForge

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Related Compounds

2-(4,4-dimethyl-4,5-dihydrooxazol-2-yl)-N-(2-fluorophenyl)-aniline
CID 129855615
2,6-dimethyl-N-[2-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]aniline
CID 101962532
6-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-N-(2,4-dimethylphenyl)-2,3-difluoroaniline
CID 142007078
2-[2-[2-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]anilino]phenyl]aniline
CID 101406560
2,6-dimethyl-N-[2-[(4R)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]aniline
CID 101962531
2,6-dimethyl-N-[2-[(4R)-4-(2-methylpropyl)-4,5-dihydro-1,3-oxazol-2-yl]phenyl]aniline
CID 101962533
N-[2-[(4S)-4-butan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-2,6-dimethylaniline
CID 101962534
N-[2-[(4R)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-2,6-di(propan-2-yl)aniline
CID 101962535
2,6-di(propan-2-yl)-N-[2-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]aniline
CID 101962536
N-[2-[(4R)-4-(2-methylpropyl)-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-2,6-di(propan-2-yl)aniline
CID 101962538
N-[2-[(4S)-4-butan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-2,6-di(propan-2-yl)aniline
CID 101962540
zinc;bis(trimethylsilyl)azanide;(2,6-dimethylphenyl)-[2-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]azanide
CID 139107794

Frequently Asked Questions

What is the IUPAC name of 8-[2,6-di(propan-2-yl)phenyl]-7,7-difluoro-5,5-dimethyl-3-oxa-8-aza-6-azonia-7-boranuidatricyclo[7.4.0.02,6]trideca-1(13),2(6),9,11-tetraene?
The IUPAC name of 8-[2,6-di(propan-2-yl)phenyl]-7,7-difluoro-5,5-dimethyl-3-oxa-8-aza-6-azonia-7-boranuidatricyclo[7.4.0.02,6]trideca-1(13),2(6),9,11-tetraene (CID 139176522) is 8-[2,6-di(propan-2-yl)phenyl]-7,7-difluoro-5,5-dimethyl-3-oxa-8-aza-6-azonia-7-boranuidatricyclo[7.4.0.02,6]trideca-1(13),2(6),9,11-tetraene.
What is the SMILES notation for 8-[2,6-di(propan-2-yl)phenyl]-7,7-difluoro-5,5-dimethyl-3-oxa-8-aza-6-azonia-7-boranuidatricyclo[7.4.0.02,6]trideca-1(13),2(6),9,11-tetraene?
The canonical SMILES for 8-[2,6-di(propan-2-yl)phenyl]-7,7-difluoro-5,5-dimethyl-3-oxa-8-aza-6-azonia-7-boranuidatricyclo[7.4.0.02,6]trideca-1(13),2(6),9,11-tetraene is CC(C)c1cccc(C(C)C)c1N1c2ccccc2C2=[N+]([B-]1(F)F)C(C)(C)CO2.
What is the InChIKey of 8-[2,6-di(propan-2-yl)phenyl]-7,7-difluoro-5,5-dimethyl-3-oxa-8-aza-6-azonia-7-boranuidatricyclo[7.4.0.02,6]trideca-1(13),2(6),9,11-tetraene?
The InChIKey is MEPUULLXKRRCBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29BF2N2O/c1-15(2)17-11-9-12-18(16(3)4)21(17)27-20-13-8-7-10-19(20)22-28(24(27,25)26)23(5,6)14-29-22/h7-13,15-16H,14H2,1-6H3.
What are the key properties of 8-[2,6-di(propan-2-yl)phenyl]-7,7-difluoro-5,5-dimethyl-3-oxa-8-aza-6-azonia-7-boranuidatricyclo[7.4.0.02,6]trideca-1(13),2(6),9,11-tetraene?
8-[2,6-di(propan-2-yl)phenyl]-7,7-difluoro-5,5-dimethyl-3-oxa-8-aza-6-azonia-7-boranuidatricyclo[7.4.0.02,6]trideca-1(13),2(6),9,11-tetraene has a molecular weight of 398.31 g/mol, XLogP of 6.03, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2,6-di(propan-2-yl)phenyl]-7,7-difluoro-5,5-dimethyl-3-oxa-8-aza-6-azonia-7-boranuidatricyclo[7.4.0.02,6]trideca-1(13),2(6),9,11-tetraene is sourced from PubChem (CID 139176522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).