22-(trifluoromethyl)-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene

C22H12F3N — CID 134841399

IUPAC22-(trifluoromethyl)-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
SMILESFC(F)(F)c1nc2ccccc2c2c3ccccc3c3ccccc3c12
InChIInChI=1S/C22H12F3N/c23-22(24,25)21-20-16-10-4-2-8-14(16)13-7-1-3-9-15(13)19(20)17-11-5-6-12-18(17)26-21/h1-12H
InChIKeyYBQQLVXYPPBTDT-UHFFFAOYSA-N
MW347.34 g/mol
LogP6.71
Rot. Bonds

About 22-(trifluoromethyl)-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene

22-(trifluoromethyl)-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene (PubChem CID 134841399) has the molecular formula C22H12F3N and a molecular weight of 347.34 g/mol. Its IUPAC name is 22-(trifluoromethyl)-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene.

Molecular Properties

Compound Name22-(trifluoromethyl)-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
PubChem CID134841399
Molecular FormulaC22H12F3N
Molecular Weight347.34 g/mol
Exact Mass347.09
IUPAC Name22-(trifluoromethyl)-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
SMILESFC(F)(F)c1nc2ccccc2c2c3ccccc3c3ccccc3c12
InChIInChI=1S/C22H12F3N/c23-22(24,25)21-20-16-10-4-2-8-14(16)13-7-1-3-9-15(13)19(20)17-11-5-6-12-18(17)26-21/h1-12H
InChIKeyYBQQLVXYPPBTDT-UHFFFAOYSA-N
XLogP6.71
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.34
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 22-(trifluoromethyl)-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 22-(trifluoromethyl)-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene?
The IUPAC name of 22-(trifluoromethyl)-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene (CID 134841399) is 22-(trifluoromethyl)-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene.
What is the SMILES notation for 22-(trifluoromethyl)-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene?
The canonical SMILES for 22-(trifluoromethyl)-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene is FC(F)(F)c1nc2ccccc2c2c3ccccc3c3ccccc3c12.
What is the InChIKey of 22-(trifluoromethyl)-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene?
The InChIKey is YBQQLVXYPPBTDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12F3N/c23-22(24,25)21-20-16-10-4-2-8-14(16)13-7-1-3-9-15(13)19(20)17-11-5-6-12-18(17)26-21/h1-12H.
What are the key properties of 22-(trifluoromethyl)-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene?
22-(trifluoromethyl)-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene has a molecular weight of 347.34 g/mol, XLogP of 6.71, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 22-(trifluoromethyl)-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene is sourced from PubChem (CID 134841399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).