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

C18H9F6N2O+ — CID 20783984

IUPAC10-[2,6-bis(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(C(F)(F)F)cccc1C(F)(F)F)c32
InChIInChI=1S/C18H9F6N2O/c19-17(20,21)12-5-2-6-13(18(22,23)24)15(12)26-9-11-4-1-3-10-7-8-25(14(10)11)16(26)27/h1-9H/q+1
InChIKeyHETGBJBRWALJRO-UHFFFAOYSA-N
MW383.27 g/mol
LogP4.20
Rot. Bonds1

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

10-[2,6-bis(trifluoromethyl)phenyl]-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one (PubChem CID 20783984) has the molecular formula C18H9F6N2O+ and a molecular weight of 383.27 g/mol. Its IUPAC name is 10-[2,6-bis(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-[2,6-bis(trifluoromethyl)phenyl]-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one
PubChem CID20783984
Molecular FormulaC18H9F6N2O+
Molecular Weight383.27 g/mol
Exact Mass383.06
IUPAC Name10-[2,6-bis(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(C(F)(F)F)cccc1C(F)(F)F)c32
InChIInChI=1S/C18H9F6N2O/c19-17(20,21)12-5-2-6-13(18(22,23)24)15(12)26-9-11-4-1-3-10-7-8-25(14(10)11)16(26)27/h1-9H/q+1
InChIKeyHETGBJBRWALJRO-UHFFFAOYSA-N
XLogP4.20
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.27
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-1H-indol-4-yl-1-{[4-(trifluoromethyl)phenyl]methyl}urea
CID 10314759
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
1-(4-Fluorophenyl)-3-[1-[2-(2-oxo-1-imidazolidinyl)ethyl]-4-piperidinyl]-1H-indole
CID 11742071
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-{[4-(substitutedphenyl/phenylethyl)piperazin1-yl]methyl}-3-methyl-1 H-indole, 3b
CID 56652457
3-(5,6,7,8-Tetrahydro-9-isopropylcarbazol-3-yl)-1-methyl-1-(2-pyridin-4-ylethyl)urea
CID 11589975
1-[(3-fluorophenyl)methyl]-3-1H-indol-4-ylurea
CID 24768221

Frequently Asked Questions

What is the IUPAC name of 10-[2,6-bis(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-[2,6-bis(trifluoromethyl)phenyl]-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one (CID 20783984) is 10-[2,6-bis(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-[2,6-bis(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-[2,6-bis(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(C(F)(F)F)cccc1C(F)(F)F)c32.
What is the InChIKey of 10-[2,6-bis(trifluoromethyl)phenyl]-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one?
The InChIKey is HETGBJBRWALJRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H9F6N2O/c19-17(20,21)12-5-2-6-13(18(22,23)24)15(12)26-9-11-4-1-3-10-7-8-25(14(10)11)16(26)27/h1-9H/q+1.
What are the key properties of 10-[2,6-bis(trifluoromethyl)phenyl]-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one?
10-[2,6-bis(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 383.27 g/mol, XLogP of 4.20, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[2,6-bis(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 20783984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).