9,9-difluoro-17-methyl-17-prop-2-enyl-8-oxa-10-azonia-9-boranuidatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11,13,15-heptaene

C18H16BF2NO — CID 132540460

IUPAC9,9-difluoro-17-methyl-17-prop-2-enyl-8-oxa-10-azonia-9-boranuidatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11,13,15-heptaene
SMILESC=CCC1(C)C2=[N+](c3ccccc31)[B-](F)(F)Oc1ccccc12
InChIInChI=1S/C18H16BF2NO/c1-3-12-18(2)14-9-5-6-10-15(14)22-17(18)13-8-4-7-11-16(13)23-19(22,20)21/h3-11H,1,12H2,2H3
InChIKeyDDGOACFTKFXSIT-UHFFFAOYSA-N
MW311.14 g/mol
LogP4.43
Rot. Bonds2

About 9,9-difluoro-17-methyl-17-prop-2-enyl-8-oxa-10-azonia-9-boranuidatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11,13,15-heptaene

9,9-difluoro-17-methyl-17-prop-2-enyl-8-oxa-10-azonia-9-boranuidatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11,13,15-heptaene (PubChem CID 132540460) has the molecular formula C18H16BF2NO and a molecular weight of 311.14 g/mol. Its IUPAC name is 9,9-difluoro-17-methyl-17-prop-2-enyl-8-oxa-10-azonia-9-boranuidatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11,13,15-heptaene.

Molecular Properties

Compound Name9,9-difluoro-17-methyl-17-prop-2-enyl-8-oxa-10-azonia-9-boranuidatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11,13,15-heptaene
PubChem CID132540460
Molecular FormulaC18H16BF2NO
Molecular Weight311.14 g/mol
Exact Mass311.13
IUPAC Name9,9-difluoro-17-methyl-17-prop-2-enyl-8-oxa-10-azonia-9-boranuidatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11,13,15-heptaene
SMILESC=CCC1(C)C2=[N+](c3ccccc31)[B-](F)(F)Oc1ccccc12
InChIInChI=1S/C18H16BF2NO/c1-3-12-18(2)14-9-5-6-10-15(14)22-17(18)13-8-4-7-11-16(13)23-19(22,20)21/h3-11H,1,12H2,2H3
InChIKeyDDGOACFTKFXSIT-UHFFFAOYSA-N
XLogP4.43
TPSA12.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.14
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9,9-difluoro-17-methyl-17-prop-2-enyl-8-oxa-10-azonia-9-boranuidatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11,13,15-heptaene?
The IUPAC name of 9,9-difluoro-17-methyl-17-prop-2-enyl-8-oxa-10-azonia-9-boranuidatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11,13,15-heptaene (CID 132540460) is 9,9-difluoro-17-methyl-17-prop-2-enyl-8-oxa-10-azonia-9-boranuidatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11,13,15-heptaene.
What is the SMILES notation for 9,9-difluoro-17-methyl-17-prop-2-enyl-8-oxa-10-azonia-9-boranuidatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11,13,15-heptaene?
The canonical SMILES for 9,9-difluoro-17-methyl-17-prop-2-enyl-8-oxa-10-azonia-9-boranuidatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11,13,15-heptaene is C=CCC1(C)C2=[N+](c3ccccc31)[B-](F)(F)Oc1ccccc12.
What is the InChIKey of 9,9-difluoro-17-methyl-17-prop-2-enyl-8-oxa-10-azonia-9-boranuidatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11,13,15-heptaene?
The InChIKey is DDGOACFTKFXSIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BF2NO/c1-3-12-18(2)14-9-5-6-10-15(14)22-17(18)13-8-4-7-11-16(13)23-19(22,20)21/h3-11H,1,12H2,2H3.
What are the key properties of 9,9-difluoro-17-methyl-17-prop-2-enyl-8-oxa-10-azonia-9-boranuidatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11,13,15-heptaene?
9,9-difluoro-17-methyl-17-prop-2-enyl-8-oxa-10-azonia-9-boranuidatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11,13,15-heptaene has a molecular weight of 311.14 g/mol, XLogP of 4.43, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9,9-difluoro-17-methyl-17-prop-2-enyl-8-oxa-10-azonia-9-boranuidatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11,13,15-heptaene is sourced from PubChem (CID 132540460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).