4,4,12,12-tetrakis(trifluoromethyl)-3,11-diazahexacyclo[12.2.1.16,9.02,13.03,11.05,10]octadeca-7,15-diene

C20H16F12N2 — CID 13311177

IUPAC4,4,12,12-tetrakis(trifluoromethyl)-3,11-diazahexacyclo[12.2.1.16,9.02,13.03,11.05,10]octadeca-7,15-diene
SMILESFC(F)(F)C1(C(F)(F)F)C2C3C=CC(C3)C2N2N1C1C3C=CC(C3)C1C2(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C20H16F12N2/c21-17(22,23)15(18(24,25)26)11-7-1-3-9(5-7)13(11)33-16(19(27,28)29,20(30,31)32)12-8-2-4-10(6-8)14(12)34(15)33/h1-4,7-14H,5-6H2
InChIKeyCHUKZXLHXSZUBL-UHFFFAOYSA-N
MW512.34 g/mol
LogP5.64
Rot. Bonds

About 4,4,12,12-tetrakis(trifluoromethyl)-3,11-diazahexacyclo[12.2.1.16,9.02,13.03,11.05,10]octadeca-7,15-diene

4,4,12,12-tetrakis(trifluoromethyl)-3,11-diazahexacyclo[12.2.1.16,9.02,13.03,11.05,10]octadeca-7,15-diene (PubChem CID 13311177) has the molecular formula C20H16F12N2 and a molecular weight of 512.34 g/mol. Its IUPAC name is 4,4,12,12-tetrakis(trifluoromethyl)-3,11-diazahexacyclo[12.2.1.16,9.02,13.03,11.05,10]octadeca-7,15-diene.

Molecular Properties

Compound Name4,4,12,12-tetrakis(trifluoromethyl)-3,11-diazahexacyclo[12.2.1.16,9.02,13.03,11.05,10]octadeca-7,15-diene
PubChem CID13311177
Molecular FormulaC20H16F12N2
Molecular Weight512.34 g/mol
Exact Mass512.11
IUPAC Name4,4,12,12-tetrakis(trifluoromethyl)-3,11-diazahexacyclo[12.2.1.16,9.02,13.03,11.05,10]octadeca-7,15-diene
SMILESFC(F)(F)C1(C(F)(F)F)C2C3C=CC(C3)C2N2N1C1C3C=CC(C3)C1C2(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C20H16F12N2/c21-17(22,23)15(18(24,25)26)11-7-1-3-9(5-7)13(11)33-16(19(27,28)29,20(30,31)32)12-8-2-4-10(6-8)14(12)34(15)33/h1-4,7-14H,5-6H2
InChIKeyCHUKZXLHXSZUBL-UHFFFAOYSA-N
XLogP5.64
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.34
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4,4,12,12-tetrakis(trifluoromethyl)-3,11-diazahexacyclo[12.2.1.16,9.02,13.03,11.05,10]octadeca-7,15-diene 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 4,4,12,12-tetrakis(trifluoromethyl)-3,11-diazahexacyclo[12.2.1.16,9.02,13.03,11.05,10]octadeca-7,15-diene?
The IUPAC name of 4,4,12,12-tetrakis(trifluoromethyl)-3,11-diazahexacyclo[12.2.1.16,9.02,13.03,11.05,10]octadeca-7,15-diene (CID 13311177) is 4,4,12,12-tetrakis(trifluoromethyl)-3,11-diazahexacyclo[12.2.1.16,9.02,13.03,11.05,10]octadeca-7,15-diene.
What is the SMILES notation for 4,4,12,12-tetrakis(trifluoromethyl)-3,11-diazahexacyclo[12.2.1.16,9.02,13.03,11.05,10]octadeca-7,15-diene?
The canonical SMILES for 4,4,12,12-tetrakis(trifluoromethyl)-3,11-diazahexacyclo[12.2.1.16,9.02,13.03,11.05,10]octadeca-7,15-diene is FC(F)(F)C1(C(F)(F)F)C2C3C=CC(C3)C2N2N1C1C3C=CC(C3)C1C2(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 4,4,12,12-tetrakis(trifluoromethyl)-3,11-diazahexacyclo[12.2.1.16,9.02,13.03,11.05,10]octadeca-7,15-diene?
The InChIKey is CHUKZXLHXSZUBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F12N2/c21-17(22,23)15(18(24,25)26)11-7-1-3-9(5-7)13(11)33-16(19(27,28)29,20(30,31)32)12-8-2-4-10(6-8)14(12)34(15)33/h1-4,7-14H,5-6H2.
What are the key properties of 4,4,12,12-tetrakis(trifluoromethyl)-3,11-diazahexacyclo[12.2.1.16,9.02,13.03,11.05,10]octadeca-7,15-diene?
4,4,12,12-tetrakis(trifluoromethyl)-3,11-diazahexacyclo[12.2.1.16,9.02,13.03,11.05,10]octadeca-7,15-diene has a molecular weight of 512.34 g/mol, XLogP of 5.64, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,12,12-tetrakis(trifluoromethyl)-3,11-diazahexacyclo[12.2.1.16,9.02,13.03,11.05,10]octadeca-7,15-diene is sourced from PubChem (CID 13311177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).