19-methyl-14-(trifluoromethyl)-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene

C21H12F3NO — CID 134948701

IUPAC19-methyl-14-(trifluoromethyl)-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene
SMILESCc1ccc2nc(C(F)(F)F)c3ccc4c5ccccc5oc4c3c2c1
InChIInChI=1S/C21H12F3NO/c1-11-6-9-16-15(10-11)18-14(20(25-16)21(22,23)24)8-7-13-12-4-2-3-5-17(12)26-19(13)18/h2-10H,1H3
InChIKeyMUJMKNOVFJFEKX-UHFFFAOYSA-N
MW351.33 g/mol
LogP6.61
Rot. Bonds

About 19-methyl-14-(trifluoromethyl)-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene

19-methyl-14-(trifluoromethyl)-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene (PubChem CID 134948701) has the molecular formula C21H12F3NO and a molecular weight of 351.33 g/mol. Its IUPAC name is 19-methyl-14-(trifluoromethyl)-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene.

Molecular Properties

Compound Name19-methyl-14-(trifluoromethyl)-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene
PubChem CID134948701
Molecular FormulaC21H12F3NO
Molecular Weight351.33 g/mol
Exact Mass351.09
IUPAC Name19-methyl-14-(trifluoromethyl)-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene
SMILESCc1ccc2nc(C(F)(F)F)c3ccc4c5ccccc5oc4c3c2c1
InChIInChI=1S/C21H12F3NO/c1-11-6-9-16-15(10-11)18-14(20(25-16)21(22,23)24)8-7-13-12-4-2-3-5-17(12)26-19(13)18/h2-10H,1H3
InChIKeyMUJMKNOVFJFEKX-UHFFFAOYSA-N
XLogP6.61
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.33
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 19-methyl-14-(trifluoromethyl)-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 19-methyl-14-(trifluoromethyl)-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene?
The IUPAC name of 19-methyl-14-(trifluoromethyl)-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene (CID 134948701) is 19-methyl-14-(trifluoromethyl)-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene.
What is the SMILES notation for 19-methyl-14-(trifluoromethyl)-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene?
The canonical SMILES for 19-methyl-14-(trifluoromethyl)-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene is Cc1ccc2nc(C(F)(F)F)c3ccc4c5ccccc5oc4c3c2c1.
What is the InChIKey of 19-methyl-14-(trifluoromethyl)-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene?
The InChIKey is MUJMKNOVFJFEKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12F3NO/c1-11-6-9-16-15(10-11)18-14(20(25-16)21(22,23)24)8-7-13-12-4-2-3-5-17(12)26-19(13)18/h2-10H,1H3.
What are the key properties of 19-methyl-14-(trifluoromethyl)-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene?
19-methyl-14-(trifluoromethyl)-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene has a molecular weight of 351.33 g/mol, XLogP of 6.61, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 19-methyl-14-(trifluoromethyl)-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene is sourced from PubChem (CID 134948701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).