12,12-difluoro-13,13,17-trimethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene

C20H16F2N2 — CID 134371428

IUPAC12,12-difluoro-13,13,17-trimethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene
SMILESCc1ccc2c3c1c1ccccc1c1ncc(n13)C(F)(F)C2(C)C
InChIInChI=1S/C20H16F2N2/c1-11-8-9-14-17-16(11)12-6-4-5-7-13(12)18-23-10-15(24(17)18)20(21,22)19(14,2)3/h4-10H,1-3H3
InChIKeyAYPUMVHJKOKHNP-UHFFFAOYSA-N
MW322.36 g/mol
LogP5.33
Rot. Bonds

About 12,12-difluoro-13,13,17-trimethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene

12,12-difluoro-13,13,17-trimethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene (PubChem CID 134371428) has the molecular formula C20H16F2N2 and a molecular weight of 322.36 g/mol. Its IUPAC name is 12,12-difluoro-13,13,17-trimethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene.

Molecular Properties

Compound Name12,12-difluoro-13,13,17-trimethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene
PubChem CID134371428
Molecular FormulaC20H16F2N2
Molecular Weight322.36 g/mol
Exact Mass322.13
IUPAC Name12,12-difluoro-13,13,17-trimethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene
SMILESCc1ccc2c3c1c1ccccc1c1ncc(n13)C(F)(F)C2(C)C
InChIInChI=1S/C20H16F2N2/c1-11-8-9-14-17-16(11)12-6-4-5-7-13(12)18-23-10-15(24(17)18)20(21,22)19(14,2)3/h4-10H,1-3H3
InChIKeyAYPUMVHJKOKHNP-UHFFFAOYSA-N
XLogP5.33
TPSA17.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.36
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 12,12-difluoro-13,13,17-trimethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12,12-difluoro-13,13,17-trimethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene?
The IUPAC name of 12,12-difluoro-13,13,17-trimethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene (CID 134371428) is 12,12-difluoro-13,13,17-trimethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene.
What is the SMILES notation for 12,12-difluoro-13,13,17-trimethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene?
The canonical SMILES for 12,12-difluoro-13,13,17-trimethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene is Cc1ccc2c3c1c1ccccc1c1ncc(n13)C(F)(F)C2(C)C.
What is the InChIKey of 12,12-difluoro-13,13,17-trimethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene?
The InChIKey is AYPUMVHJKOKHNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F2N2/c1-11-8-9-14-17-16(11)12-6-4-5-7-13(12)18-23-10-15(24(17)18)20(21,22)19(14,2)3/h4-10H,1-3H3.
What are the key properties of 12,12-difluoro-13,13,17-trimethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene?
12,12-difluoro-13,13,17-trimethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene has a molecular weight of 322.36 g/mol, XLogP of 5.33, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 12,12-difluoro-13,13,17-trimethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene is sourced from PubChem (CID 134371428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).