1-(18F)fluoro-4-methylbenzene;methane;trifluoromethanesulfonate;trimethyl-(4-methylphenyl)azanium

C19H27F4NO3S — CID 157104592

IUPAC1-(18F)fluoro-4-methylbenzene;methane;trifluoromethanesulfonate;trimethyl-(4-methylphenyl)azanium
SMILESC.Cc1ccc([18F])cc1.Cc1ccc([N+](C)(C)C)cc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C10H16N.C7H7F.CHF3O3S.CH4/c1-9-5-7-10(8-6-9)11(2,3)4;1-6-2-4-7(8)5-3-6;2-1(3,4)8(5,6)7;/h5-8H,1-4H3;2-5H,1H3;(H,5,6,7);1H4/q+1;;;/p-1/i;8-1;;
InChIKeyAGDQMKMHDYNLPJ-KLPKFLTJSA-M
MW424.49 g/mol
LogP5.01
Rot. Bonds1

About 1-(18F)fluoro-4-methylbenzene;methane;trifluoromethanesulfonate;trimethyl-(4-methylphenyl)azanium

1-(18F)fluoro-4-methylbenzene;methane;trifluoromethanesulfonate;trimethyl-(4-methylphenyl)azanium (PubChem CID 157104592) has the molecular formula C19H27F4NO3S and a molecular weight of 424.49 g/mol. Its IUPAC name is 1-(18F)fluoro-4-methylbenzene;methane;trifluoromethanesulfonate;trimethyl-(4-methylphenyl)azanium.

Molecular Properties

Compound Name1-(18F)fluoro-4-methylbenzene;methane;trifluoromethanesulfonate;trimethyl-(4-methylphenyl)azanium
PubChem CID157104592
Molecular FormulaC19H27F4NO3S
Molecular Weight424.49 g/mol
Exact Mass424.17
IUPAC Name1-(18F)fluoro-4-methylbenzene;methane;trifluoromethanesulfonate;trimethyl-(4-methylphenyl)azanium
SMILESC.Cc1ccc([18F])cc1.Cc1ccc([N+](C)(C)C)cc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C10H16N.C7H7F.CHF3O3S.CH4/c1-9-5-7-10(8-6-9)11(2,3)4;1-6-2-4-7(8)5-3-6;2-1(3,4)8(5,6)7;/h5-8H,1-4H3;2-5H,1H3;(H,5,6,7);1H4/q+1;;;/p-1/i;8-1;;
InChIKeyAGDQMKMHDYNLPJ-KLPKFLTJSA-M
XLogP5.01
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.49
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

fluorine-18(1-);4-(18F)fluoro(18F)benzaldehyde;4-(18F)fluoro(18F)benzonitrile oxide;(4-formylphenyl)-trimethylazanium;trifluoromethanesulfonate
CID 159806090
benzyl-dimethyl-(4-methylphenyl)azanium;trifluoromethanesulfonate
CID 87126496
(4-fluorophenyl)phosphanium;trifluoromethanesulfonate
CID 161160029
1-fluoro-4-methylbenzene;methane
CID 158431518
[3-carboxy-4-(trifluoromethyl)phenyl]-trimethylazanium;trifluoromethanesulfonate
CID 141202974
[bis(4-fluorophenyl)-(4-methylphenyl)-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium
CID 56981722
4-methyl-1-(4-methylphenyl)pyridin-1-ium;trifluoromethanesulfonate
CID 155291514
(4-carboxy-3-cyanophenyl)-trimethylazanium;trifluoromethanesulfonate
CID 141202988
(4-bromo-3-methoxycarbonylphenyl)-trimethylazanium;trifluoromethanesulfonate
CID 141202986
sodium;(E)-3-(4-methylphenyl)prop-2-enal;trimethyl-[4-[(E)-3-oxoprop-1-enyl]phenyl]azanium;sulfate
CID 175528027
chromium;1-fluoro-4-methylbenzene
CID 139244082
bis(4-fluorophenyl)-(4-hydroxyphenyl)sulfanium;trifluoromethanesulfonate
CID 18411309

Frequently Asked Questions

What is the IUPAC name of 1-(18F)fluoro-4-methylbenzene;methane;trifluoromethanesulfonate;trimethyl-(4-methylphenyl)azanium?
The IUPAC name of 1-(18F)fluoro-4-methylbenzene;methane;trifluoromethanesulfonate;trimethyl-(4-methylphenyl)azanium (CID 157104592) is 1-(18F)fluoro-4-methylbenzene;methane;trifluoromethanesulfonate;trimethyl-(4-methylphenyl)azanium.
What is the SMILES notation for 1-(18F)fluoro-4-methylbenzene;methane;trifluoromethanesulfonate;trimethyl-(4-methylphenyl)azanium?
The canonical SMILES for 1-(18F)fluoro-4-methylbenzene;methane;trifluoromethanesulfonate;trimethyl-(4-methylphenyl)azanium is C.Cc1ccc([18F])cc1.Cc1ccc([N+](C)(C)C)cc1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 1-(18F)fluoro-4-methylbenzene;methane;trifluoromethanesulfonate;trimethyl-(4-methylphenyl)azanium?
The InChIKey is AGDQMKMHDYNLPJ-KLPKFLTJSA-M. The full InChI is InChI=1S/C10H16N.C7H7F.CHF3O3S.CH4/c1-9-5-7-10(8-6-9)11(2,3)4;1-6-2-4-7(8)5-3-6;2-1(3,4)8(5,6)7;/h5-8H,1-4H3;2-5H,1H3;(H,5,6,7);1H4/q+1;;;/p-1/i;8-1;;.
What are the key properties of 1-(18F)fluoro-4-methylbenzene;methane;trifluoromethanesulfonate;trimethyl-(4-methylphenyl)azanium?
1-(18F)fluoro-4-methylbenzene;methane;trifluoromethanesulfonate;trimethyl-(4-methylphenyl)azanium has a molecular weight of 424.49 g/mol, XLogP of 5.01, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(18F)fluoro-4-methylbenzene;methane;trifluoromethanesulfonate;trimethyl-(4-methylphenyl)azanium is sourced from PubChem (CID 157104592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).