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

C14H8F7N2O+ — CID 20784017

IUPAC10-(2,2,3,3,4,4,4-heptafluorobutyl)-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one
SMILESO=c1n2ccc3cccc(c[n+]1CC(F)(F)C(F)(F)C(F)(F)F)c32
InChIInChI=1S/C14H8F7N2O/c15-12(16,13(17,18)14(19,20)21)7-22-6-9-3-1-2-8-4-5-23(10(8)9)11(22)24/h1-6H,7H2/q+1
InChIKeyCVNKDYHKTNAJID-UHFFFAOYSA-N
MW353.22 g/mol
LogP3.01
Rot. Bonds3

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

10-(2,2,3,3,4,4,4-heptafluorobutyl)-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one (PubChem CID 20784017) has the molecular formula C14H8F7N2O+ and a molecular weight of 353.22 g/mol. Its IUPAC name is 10-(2,2,3,3,4,4,4-heptafluorobutyl)-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one.

Molecular Properties

Compound Name10-(2,2,3,3,4,4,4-heptafluorobutyl)-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one
PubChem CID20784017
Molecular FormulaC14H8F7N2O+
Molecular Weight353.22 g/mol
Exact Mass353.05
IUPAC Name10-(2,2,3,3,4,4,4-heptafluorobutyl)-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one
SMILESO=c1n2ccc3cccc(c[n+]1CC(F)(F)C(F)(F)C(F)(F)F)c32
InChIInChI=1S/C14H8F7N2O/c15-12(16,13(17,18)14(19,20)21)7-22-6-9-3-1-2-8-4-5-23(10(8)9)11(22)24/h1-6H,7H2/q+1
InChIKeyCVNKDYHKTNAJID-UHFFFAOYSA-N
XLogP3.01
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.22
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 10-(2,2,3,3,4,4,4-heptafluorobutyl)-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

10-ethyl-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one
CID 20784260
10-(2,3,5,6-tetrafluorophenyl)-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one
CID 20784009
10-(3,5-difluorophenyl)-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one;10-(3-fluorophenyl)-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one;10-(2,3,5,6-tetrafluorophenyl)-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one;10-[4-(trifluoromethyl)phenyl]-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one
CID 91194065
7-chloro-10-phenyl-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one
CID 20784101
1-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)naphthalene
CID 12871981
11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaene-10-carbonitrile
CID 131866617
1-(3,3,3-trifluoropropyl)indole-7-carbaldehyde
CID 102910127
1-(2,2-difluoroethyl)-7-ethylindole
CID 116618758
1-(2,2-difluoro-2-phenylethyl)-7-ethylindole
CID 116790673
2-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]benzo[de]isoquinoline-1,3-dione
CID 102145089
2-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentyl)pyrido[1,2-a]pyrimidin-4-one
CID 10621694
[1-(3,3,3-trifluoropropyl)indol-7-yl]methanamine
CID 102913583

Frequently Asked Questions

What is the IUPAC name of 10-(2,2,3,3,4,4,4-heptafluorobutyl)-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one?
The IUPAC name of 10-(2,2,3,3,4,4,4-heptafluorobutyl)-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one (CID 20784017) is 10-(2,2,3,3,4,4,4-heptafluorobutyl)-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-(2,2,3,3,4,4,4-heptafluorobutyl)-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one?
The canonical SMILES for 10-(2,2,3,3,4,4,4-heptafluorobutyl)-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one is O=c1n2ccc3cccc(c[n+]1CC(F)(F)C(F)(F)C(F)(F)F)c32.
What is the InChIKey of 10-(2,2,3,3,4,4,4-heptafluorobutyl)-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one?
The InChIKey is CVNKDYHKTNAJID-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8F7N2O/c15-12(16,13(17,18)14(19,20)21)7-22-6-9-3-1-2-8-4-5-23(10(8)9)11(22)24/h1-6H,7H2/q+1.
What are the key properties of 10-(2,2,3,3,4,4,4-heptafluorobutyl)-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one?
10-(2,2,3,3,4,4,4-heptafluorobutyl)-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one has a molecular weight of 353.22 g/mol, XLogP of 3.01, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(2,2,3,3,4,4,4-heptafluorobutyl)-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one is sourced from PubChem (CID 20784017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).