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

C17H9F4N2O+ — CID 20784001

IUPAC10-[2-fluoro-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-c1ccc(C(F)(F)F)cc1F)c32
InChIInChI=1S/C17H9F4N2O/c18-13-8-12(17(19,20)21)4-5-14(13)23-9-11-3-1-2-10-6-7-22(15(10)11)16(23)24/h1-9H/q+1
InChIKeyIZZPZEIMIFKUHW-UHFFFAOYSA-N
MW333.26 g/mol
LogP3.33
Rot. Bonds1

About 10-[2-fluoro-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-4-(trifluoromethyl)phenyl]-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one (PubChem CID 20784001) has the molecular formula C17H9F4N2O+ and a molecular weight of 333.26 g/mol. Its IUPAC name is 10-[2-fluoro-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-4-(trifluoromethyl)phenyl]-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one
PubChem CID20784001
Molecular FormulaC17H9F4N2O+
Molecular Weight333.26 g/mol
Exact Mass333.06
IUPAC Name10-[2-fluoro-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-c1ccc(C(F)(F)F)cc1F)c32
InChIInChI=1S/C17H9F4N2O/c18-13-8-12(17(19,20)21)4-5-14(13)23-9-11-3-1-2-10-6-7-22(15(10)11)16(23)24/h1-9H/q+1
InChIKeyIZZPZEIMIFKUHW-UHFFFAOYSA-N
XLogP3.33
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.26
LogP ≤ 53.33
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

1-{[3-fluoro-4-(trifluoromethyl)phenyl]methyl}-3-1H-indol-4-ylurea
CID 10338001
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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-(5-Isoquinolin-4-ylindol-1-yl)ethanone
CID 73442767
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
N-(4-methylphenyl)-4-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]-3,6-dihydro-2H-pyridine-1-carboxamide
CID 10342552
1-(2-{4-[6-Fluoro-1-(4-fluoro-phenyl)-1H-indol-3-yl]-piperidin-1-yl}-ethyl)-imidazolidin-2-one
CID 10365032

Frequently Asked Questions

What is the IUPAC name of 10-[2-fluoro-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-4-(trifluoromethyl)phenyl]-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one (CID 20784001) is 10-[2-fluoro-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-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-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-c1ccc(C(F)(F)F)cc1F)c32.
What is the InChIKey of 10-[2-fluoro-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 IZZPZEIMIFKUHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9F4N2O/c18-13-8-12(17(19,20)21)4-5-14(13)23-9-11-3-1-2-10-6-7-22(15(10)11)16(23)24/h1-9H/q+1.
What are the key properties of 10-[2-fluoro-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-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 333.26 g/mol, XLogP of 3.33, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[2-fluoro-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 20784001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).