3,20-dimethyl-7-(trifluoromethyl)-12-oxa-3-azoniapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene

C22H15F3NO+ — CID 166053739

IUPAC3,20-dimethyl-7-(trifluoromethyl)-12-oxa-3-azoniapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene
SMILESCc1ccc2cccc3c2c1-c1c(c2ccc(C(F)(F)F)cc2c[n+]1C)O3
InChIInChI=1S/C22H15F3NO/c1-12-6-7-13-4-3-5-17-19(13)18(12)20-21(27-17)16-9-8-15(22(23,24)25)10-14(16)11-26(20)2/h3-11H,1-2H3/q+1
InChIKeySFAWMLNYJULBHA-UHFFFAOYSA-N
MW366.36 g/mol
LogP5.92
Rot. Bonds

About 3,20-dimethyl-7-(trifluoromethyl)-12-oxa-3-azoniapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene

3,20-dimethyl-7-(trifluoromethyl)-12-oxa-3-azoniapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene (PubChem CID 166053739) has the molecular formula C22H15F3NO+ and a molecular weight of 366.36 g/mol. Its IUPAC name is 3,20-dimethyl-7-(trifluoromethyl)-12-oxa-3-azoniapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene.

Molecular Properties

Compound Name3,20-dimethyl-7-(trifluoromethyl)-12-oxa-3-azoniapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene
PubChem CID166053739
Molecular FormulaC22H15F3NO+
Molecular Weight366.36 g/mol
Exact Mass366.11
IUPAC Name3,20-dimethyl-7-(trifluoromethyl)-12-oxa-3-azoniapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene
SMILESCc1ccc2cccc3c2c1-c1c(c2ccc(C(F)(F)F)cc2c[n+]1C)O3
InChIInChI=1S/C22H15F3NO/c1-12-6-7-13-4-3-5-17-19(13)18(12)20-21(27-17)16-9-8-15(22(23,24)25)10-14(16)11-26(20)2/h3-11H,1-2H3/q+1
InChIKeySFAWMLNYJULBHA-UHFFFAOYSA-N
XLogP5.92
TPSA13.11 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.36
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 3,20-dimethyl-7-(trifluoromethyl)-12-oxa-3-azoniapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,20-dimethyl-7-(trifluoromethyl)-12-oxa-3-azoniapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene?
The IUPAC name of 3,20-dimethyl-7-(trifluoromethyl)-12-oxa-3-azoniapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene (CID 166053739) is 3,20-dimethyl-7-(trifluoromethyl)-12-oxa-3-azoniapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene.
What is the SMILES notation for 3,20-dimethyl-7-(trifluoromethyl)-12-oxa-3-azoniapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene?
The canonical SMILES for 3,20-dimethyl-7-(trifluoromethyl)-12-oxa-3-azoniapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene is Cc1ccc2cccc3c2c1-c1c(c2ccc(C(F)(F)F)cc2c[n+]1C)O3.
What is the InChIKey of 3,20-dimethyl-7-(trifluoromethyl)-12-oxa-3-azoniapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene?
The InChIKey is SFAWMLNYJULBHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F3NO/c1-12-6-7-13-4-3-5-17-19(13)18(12)20-21(27-17)16-9-8-15(22(23,24)25)10-14(16)11-26(20)2/h3-11H,1-2H3/q+1.
What are the key properties of 3,20-dimethyl-7-(trifluoromethyl)-12-oxa-3-azoniapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene?
3,20-dimethyl-7-(trifluoromethyl)-12-oxa-3-azoniapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene has a molecular weight of 366.36 g/mol, XLogP of 5.92, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,20-dimethyl-7-(trifluoromethyl)-12-oxa-3-azoniapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene is sourced from PubChem (CID 166053739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).