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

C22H19F3N2 — CID 134371440

IUPAC12,13,13,17-tetramethyl-12-(trifluoromethyl)-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(C)(C(F)(F)F)C2(C)C
InChIInChI=1S/C22H19F3N2/c1-12-9-10-15-18-17(12)13-7-5-6-8-14(13)19-26-11-16(27(18)19)21(4,20(15,2)3)22(23,24)25/h5-11H,1-4H3
InChIKeyBAFYVODPFOQHEU-UHFFFAOYSA-N
MW368.40 g/mol
LogP6.06
Rot. Bonds

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

12,13,13,17-tetramethyl-12-(trifluoromethyl)-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 134371440) has the molecular formula C22H19F3N2 and a molecular weight of 368.40 g/mol. Its IUPAC name is 12,13,13,17-tetramethyl-12-(trifluoromethyl)-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 Name12,13,13,17-tetramethyl-12-(trifluoromethyl)-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 CID134371440
Molecular FormulaC22H19F3N2
Molecular Weight368.40 g/mol
Exact Mass368.15
IUPAC Name12,13,13,17-tetramethyl-12-(trifluoromethyl)-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(C)(C(F)(F)F)C2(C)C
InChIInChI=1S/C22H19F3N2/c1-12-9-10-15-18-17(12)13-7-5-6-8-14(13)19-26-11-16(27(18)19)21(4,20(15,2)3)22(23,24)25/h5-11H,1-4H3
InChIKeyBAFYVODPFOQHEU-UHFFFAOYSA-N
XLogP6.06
TPSA17.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.40
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 12,13,13,17-tetramethyl-12-(trifluoromethyl)-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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 12,13,13,17-tetramethyl-12-(trifluoromethyl)-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 12,13,13,17-tetramethyl-12-(trifluoromethyl)-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 134371440) is 12,13,13,17-tetramethyl-12-(trifluoromethyl)-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 12,13,13,17-tetramethyl-12-(trifluoromethyl)-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 12,13,13,17-tetramethyl-12-(trifluoromethyl)-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(C)(C(F)(F)F)C2(C)C.
What is the InChIKey of 12,13,13,17-tetramethyl-12-(trifluoromethyl)-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 BAFYVODPFOQHEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N2/c1-12-9-10-15-18-17(12)13-7-5-6-8-14(13)19-26-11-16(27(18)19)21(4,20(15,2)3)22(23,24)25/h5-11H,1-4H3.
What are the key properties of 12,13,13,17-tetramethyl-12-(trifluoromethyl)-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene?
12,13,13,17-tetramethyl-12-(trifluoromethyl)-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 368.40 g/mol, XLogP of 6.06, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 12,13,13,17-tetramethyl-12-(trifluoromethyl)-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 134371440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).