10-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one

C17H6F7N2O+ — CID 20784007

IUPAC10-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one
SMILESO=c1n2ccc3cccc(c[n+]1-c1c(F)c(F)c(C(F)(F)F)c(F)c1F)c32
InChIInChI=1S/C17H6F7N2O/c18-10-9(17(22,23)24)11(19)13(21)15(12(10)20)26-6-8-3-1-2-7-4-5-25(14(7)8)16(26)27/h1-6H/q+1
InChIKeyFUEFPBXYRNXDII-UHFFFAOYSA-N
MW387.23 g/mol
LogP3.74
Rot. Bonds1

About 10-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one

10-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one (PubChem CID 20784007) has the molecular formula C17H6F7N2O+ and a molecular weight of 387.23 g/mol. Its IUPAC name is 10-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one.

Molecular Properties

Compound Name10-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one
PubChem CID20784007
Molecular FormulaC17H6F7N2O+
Molecular Weight387.23 g/mol
Exact Mass387.04
IUPAC Name10-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one
SMILESO=c1n2ccc3cccc(c[n+]1-c1c(F)c(F)c(C(F)(F)F)c(F)c1F)c32
InChIInChI=1S/C17H6F7N2O/c18-10-9(17(22,23)24)11(19)13(21)15(12(10)20)26-6-8-3-1-2-7-4-5-25(14(7)8)16(26)27/h1-6H/q+1
InChIKeyFUEFPBXYRNXDII-UHFFFAOYSA-N
XLogP3.74
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.23
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-{[3-fluoro-4-(trifluoromethyl)phenyl]methyl}-3-1H-indol-4-ylurea
CID 10338001
1-(2-(4-(5-(aminomethyl)-1-(4-fluorophenyl)-1H-indol-3-yl)piperidin-1-yl)ethyl)imidazolidin-2-one
CID 9932698
5-Fluoro-1-(4-fluoro-phenyl)-3-(1-methyl-1,2,3,6-tetrahydro-pyridin-4-yl)-1H-indole
CID 15006441
1-(2-{4-[5-Fluoro-1-(4-fluoro-phenyl)-1H-indol-3-yl]-piperidin-1-yl}-ethyl)-imidazolidin-2-one
CID 15006455
1-(2-{4-[1-(4-Fluoro-phenyl)-5-methyl-1H-indol-3-yl]-piperidin-1-yl}-ethyl)-imidazolidin-2-one
CID 15006457
1-(4-Fluorophenyl)-5-trifluoromethyl-3-[1-[2-(2-oxo-1-imidazolidinyl)ethyl]-4-piperidinyl]-1H-indole
CID 15006458
1-{[4-(substitutedphenyl/phenylethyl)piperazin1-yl]methyl}-3-methyl-1 H-indole, 3a
CID 56652456
1-(2-{4-[6-Fluoro-1-(4-fluoro-phenyl)-1H-indol-3-yl]-piperidin-1-yl}-ethyl)-imidazolidin-2-one
CID 10365032
4-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]-N-phenyl-3,6-dihydro-2H-pyridine-1-carboxamide
CID 44342722
3-[2-[butyl(2-cycloheptylethyl)amino]ethyl]-N,N-dimethylindole-1-carboxamide
CID 168271959
2-Imidazolidinone,1-[2-[4-[3-(4-fluorophenyl)-5-methyl-1h-indol-1-yl]-3,6-dihydro-1(2h)-pyr idinyl]ethyl]-
CID 9931837
2-Imidazolidinone,1-[2-[4-[3-(4-fluorophenyl)-5-methyl-1h-indol-1-yl]-1-piperidinyl]ethyl]-3-(1-methylethyl)-
CID 9956013

Frequently Asked Questions

What is the IUPAC name of 10-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one?
The IUPAC name of 10-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one (CID 20784007) is 10-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one.
What is the SMILES notation for 10-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one?
The canonical SMILES for 10-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one is O=c1n2ccc3cccc(c[n+]1-c1c(F)c(F)c(C(F)(F)F)c(F)c1F)c32.
What is the InChIKey of 10-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one?
The InChIKey is FUEFPBXYRNXDII-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H6F7N2O/c18-10-9(17(22,23)24)11(19)13(21)15(12(10)20)26-6-8-3-1-2-7-4-5-25(14(7)8)16(26)27/h1-6H/q+1.
What are the key properties of 10-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one?
10-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one has a molecular weight of 387.23 g/mol, XLogP of 3.74, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one is sourced from PubChem (CID 20784007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).