9,10,12-trifluoro-8H-isoindolo[1,2-a]isoquinolin-7-ium

C16H9F3N+ — CID 58975638

IUPAC9,10,12-trifluoro-8H-isoindolo[1,2-a]isoquinolin-7-ium
SMILESFc1cc(F)c2c(c1F)C[n+]1ccc3ccccc3c1-2
InChIInChI=1S/C16H9F3N/c17-12-7-13(18)15(19)11-8-20-6-5-9-3-1-2-4-10(9)16(20)14(11)12/h1-7H,8H2/q+1
InChIKeyJHKYDOYSQNOXAT-UHFFFAOYSA-N
MW272.25 g/mol
LogP3.57
Rot. Bonds

About 9,10,12-trifluoro-8H-isoindolo[1,2-a]isoquinolin-7-ium

9,10,12-trifluoro-8H-isoindolo[1,2-a]isoquinolin-7-ium (PubChem CID 58975638) has the molecular formula C16H9F3N+ and a molecular weight of 272.25 g/mol. Its IUPAC name is 9,10,12-trifluoro-8H-isoindolo[1,2-a]isoquinolin-7-ium.

Molecular Properties

Compound Name9,10,12-trifluoro-8H-isoindolo[1,2-a]isoquinolin-7-ium
PubChem CID58975638
Molecular FormulaC16H9F3N+
Molecular Weight272.25 g/mol
Exact Mass272.07
IUPAC Name9,10,12-trifluoro-8H-isoindolo[1,2-a]isoquinolin-7-ium
SMILESFc1cc(F)c2c(c1F)C[n+]1ccc3ccccc3c1-2
InChIInChI=1S/C16H9F3N/c17-12-7-13(18)15(19)11-8-20-6-5-9-3-1-2-4-10(9)16(20)14(11)12/h1-7H,8H2/q+1
InChIKeyJHKYDOYSQNOXAT-UHFFFAOYSA-N
XLogP3.57
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.25
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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

11-phenyl-8H-isoindolo[1,2-a]isoquinolin-7-ium
CID 58761336
11-octyl-8H-isoindolo[1,2-a]isoquinolin-7-ium
CID 58761341
5,12,13-trimethyl-8,17-diazoniahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3(8),4,6,12,17(26),18,20,22,24-undecaene diiodide
CID 139185710
1,3-difluoro-2-(3,4,5-trifluorophenyl)naphthalene
CID 145488519
bis(dihydrogen phosphate);16,17-dimethyl-12,21-diazoniaheptacyclo[16.12.0.02,15.03,12.04,9.021,30.024,29]triaconta-1(18),2(15),3(12),4,6,8,10,16,21(30),22,24,26,28-tridecaene
CID 71567984
1-(4-fluoronaphthalen-1-yl)-2-oxidoisoquinolin-2-ium
CID 138975365
2-fluoro-9,10-bis(2,3,5,6-tetrafluorophenyl)anthracene
CID 87425635
2-benzyl-1-(2-fluorophenyl)isoquinolin-2-ium
CID 139739720
1,4-difluoro-9-(2,3,4,5,6-pentafluorophenyl)-10-(2,3,5,6-tetrafluorophenyl)anthracene
CID 87457826
9-(2,4-difluorophenyl)-10-(2,3,5,6-tetrafluorophenyl)anthracene
CID 88877561
1-(2-methoxynaphthalen-1-yl)-2-methylisoquinolin-2-ium
CID 101439644
10',16'-bis(3,4,5-trifluorophenyl)-13,13'-spirobi[13-azoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene]
CID 5095840

Frequently Asked Questions

What is the IUPAC name of 9,10,12-trifluoro-8H-isoindolo[1,2-a]isoquinolin-7-ium?
The IUPAC name of 9,10,12-trifluoro-8H-isoindolo[1,2-a]isoquinolin-7-ium (CID 58975638) is 9,10,12-trifluoro-8H-isoindolo[1,2-a]isoquinolin-7-ium.
What is the SMILES notation for 9,10,12-trifluoro-8H-isoindolo[1,2-a]isoquinolin-7-ium?
The canonical SMILES for 9,10,12-trifluoro-8H-isoindolo[1,2-a]isoquinolin-7-ium is Fc1cc(F)c2c(c1F)C[n+]1ccc3ccccc3c1-2.
What is the InChIKey of 9,10,12-trifluoro-8H-isoindolo[1,2-a]isoquinolin-7-ium?
The InChIKey is JHKYDOYSQNOXAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9F3N/c17-12-7-13(18)15(19)11-8-20-6-5-9-3-1-2-4-10(9)16(20)14(11)12/h1-7H,8H2/q+1.
What are the key properties of 9,10,12-trifluoro-8H-isoindolo[1,2-a]isoquinolin-7-ium?
9,10,12-trifluoro-8H-isoindolo[1,2-a]isoquinolin-7-ium has a molecular weight of 272.25 g/mol, XLogP of 3.57, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 9,10,12-trifluoro-8H-isoindolo[1,2-a]isoquinolin-7-ium is sourced from PubChem (CID 58975638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).