10-[2-fluoro-6-(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

C34H15F11N4O2+2 — CID 91202253

IUPAC10-[2-fluoro-6-(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
SMILESO=c1n2ccc3cccc(c[n+]1-c1c(F)c(F)c(C(F)(F)F)c(F)c1F)c32.O=c1n2ccc3cccc(c[n+]1-c1c(F)cccc1C(F)(F)F)c32
InChIInChI=1S/C17H6F7N2O.C17H9F4N2O/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;18-13-6-2-5-12(17(19,20)21)15(13)23-9-11-4-1-3-10-7-8-22(14(10)11)16(23)24/h1-6H;1-9H/q2*+1
InChIKeyKFGRKWZRPCXSEE-UHFFFAOYSA-N
MW720.50 g/mol
LogP7.07
Rot. Bonds2

About 10-[2-fluoro-6-(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

10-[2-fluoro-6-(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 91202253) has the molecular formula C34H15F11N4O2+2 and a molecular weight of 720.50 g/mol. Its IUPAC name is 10-[2-fluoro-6-(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.

Molecular Properties

Compound Name10-[2-fluoro-6-(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 CID91202253
Molecular FormulaC34H15F11N4O2+2
Molecular Weight720.50 g/mol
Exact Mass720.10
IUPAC Name10-[2-fluoro-6-(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
SMILESO=c1n2ccc3cccc(c[n+]1-c1c(F)c(F)c(C(F)(F)F)c(F)c1F)c32.O=c1n2ccc3cccc(c[n+]1-c1c(F)cccc1C(F)(F)F)c32
InChIInChI=1S/C17H6F7N2O.C17H9F4N2O/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;18-13-6-2-5-12(17(19,20)21)15(13)23-9-11-4-1-3-10-7-8-22(14(10)11)16(23)24/h1-6H;1-9H/q2*+1
InChIKeyKFGRKWZRPCXSEE-UHFFFAOYSA-N
XLogP7.07
TPSA50.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.50
LogP ≤ 57.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 10-[2-fluoro-6-(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 with MolForge

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Related Compounds

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CID 9932698
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
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
2-Imidazolidinone,1-[2-[4-[3-(4-fluorophenyl)-5-(trifluoromethyl)-1h-indol-1-yl]-1-piperidinyl]ethyl]-
CID 10254306
1-(2-{4-[1-(4-Fluoro-phenyl)-5-pyridin-3-yl-1H-indol-3-yl]-piperidin-1-yl}-ethyl)-imidazolidin-2-one
CID 11826976
1-(2-{4-[1-(4-Fluoro-phenyl)-1H-indol-3-yl]-3,6-dihydro-2H-pyridin-1-yl}-ethyl)-imidazolidin-2-one
CID 15006454
1-(2-{4-[6-Fluoro-1-(4-fluoro-phenyl)-1H-indol-3-yl]-piperidin-1-yl}-ethyl)-3-isopropyl-imidazolidin-2-one
CID 10457262
3-Methyl-8-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]imidazo[4,5-c]quinolin-2-one
CID 73977445
3-Methyl-8-quinolin-3-yl-1-(3-trifluoromethyl-phenyl)-1,3-dihydro-imidazo[4,5-c]quinolin-2-one
CID 11978212
1,1-Bis(3'-indolyl)-1-(p-trifluoromethylphenyl)methane
CID 129868948

Frequently Asked Questions

What is the IUPAC name of 10-[2-fluoro-6-(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?
The IUPAC name of 10-[2-fluoro-6-(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 (CID 91202253) is 10-[2-fluoro-6-(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.
What is the SMILES notation for 10-[2-fluoro-6-(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?
The canonical SMILES for 10-[2-fluoro-6-(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 is O=c1n2ccc3cccc(c[n+]1-c1c(F)c(F)c(C(F)(F)F)c(F)c1F)c32.O=c1n2ccc3cccc(c[n+]1-c1c(F)cccc1C(F)(F)F)c32.
What is the InChIKey of 10-[2-fluoro-6-(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?
The InChIKey is KFGRKWZRPCXSEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H6F7N2O.C17H9F4N2O/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;18-13-6-2-5-12(17(19,20)21)15(13)23-9-11-4-1-3-10-7-8-22(14(10)11)16(23)24/h1-6H;1-9H/q2*+1.
What are the key properties of 10-[2-fluoro-6-(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?
10-[2-fluoro-6-(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 720.50 g/mol, XLogP of 7.07, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[2-fluoro-6-(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 is sourced from PubChem (CID 91202253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).