fluoromethyl 1-phenacylquinolin-1-ium-2-carboxylate

C19H15FNO3+ — CID 139741489

IUPACfluoromethyl 1-phenacylquinolin-1-ium-2-carboxylate
SMILESO=C(C[n+]1c(C(=O)OCF)ccc2ccccc21)c1ccccc1
InChIInChI=1S/C19H15FNO3/c20-13-24-19(23)17-11-10-14-6-4-5-9-16(14)21(17)12-18(22)15-7-2-1-3-8-15/h1-11H,12-13H2/q+1
InChIKeyCYOQIQMZWXCQKO-UHFFFAOYSA-N
MW324.33 g/mol
LogP3.09
Rot. Bonds5

About fluoromethyl 1-phenacylquinolin-1-ium-2-carboxylate

fluoromethyl 1-phenacylquinolin-1-ium-2-carboxylate (PubChem CID 139741489) has the molecular formula C19H15FNO3+ and a molecular weight of 324.33 g/mol. Its IUPAC name is fluoromethyl 1-phenacylquinolin-1-ium-2-carboxylate.

Molecular Properties

Compound Namefluoromethyl 1-phenacylquinolin-1-ium-2-carboxylate
PubChem CID139741489
Molecular FormulaC19H15FNO3+
Molecular Weight324.33 g/mol
Exact Mass324.10
IUPAC Namefluoromethyl 1-phenacylquinolin-1-ium-2-carboxylate
SMILESO=C(C[n+]1c(C(=O)OCF)ccc2ccccc21)c1ccccc1
InChIInChI=1S/C19H15FNO3/c20-13-24-19(23)17-11-10-14-6-4-5-9-16(14)21(17)12-18(22)15-7-2-1-3-8-15/h1-11H,12-13H2/q+1
InChIKeyCYOQIQMZWXCQKO-UHFFFAOYSA-N
XLogP3.09
TPSA47.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.33
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

chloromethyl 1-phenacylquinolin-1-ium-2-carboxylate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139741418
anthracen-9-yl 1-phenacylquinolin-1-ium-2-carboxylate
CID 139741440
methyl 1-phenacylquinolin-1-ium-2-carboxylate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139742358
tert-butyl 1-phenacylquinolin-1-ium-2-carboxylate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139742690
2-(2-benzoylquinolin-1-ium-1-yl)-1-phenylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139743015
2-(1-phenacylquinolin-1-ium-2-yl)oxyacetic acid
CID 139741608
2-[2-(anthracene-9-carbonyl)quinolin-1-ium-1-yl]-1-phenylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139742167
2-[2-(2-nitroacetyl)quinolin-1-ium-1-yl]-1-phenylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139742475
(3-azidophenyl) 1-phenacylquinolin-1-ium-2-carboxylate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139741460
2-(2-cyclohexylquinolin-1-ium-1-yl)-1-phenylethanone
CID 139742180
2-(1-phenacylquinolin-1-ium-2-yl)acetic acid;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139743059
fluoromethyl 1-phenacylpyridin-1-ium-2-carboxylate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139731307

Frequently Asked Questions

What is the IUPAC name of fluoromethyl 1-phenacylquinolin-1-ium-2-carboxylate?
The IUPAC name of fluoromethyl 1-phenacylquinolin-1-ium-2-carboxylate (CID 139741489) is fluoromethyl 1-phenacylquinolin-1-ium-2-carboxylate.
What is the SMILES notation for fluoromethyl 1-phenacylquinolin-1-ium-2-carboxylate?
The canonical SMILES for fluoromethyl 1-phenacylquinolin-1-ium-2-carboxylate is O=C(C[n+]1c(C(=O)OCF)ccc2ccccc21)c1ccccc1.
What is the InChIKey of fluoromethyl 1-phenacylquinolin-1-ium-2-carboxylate?
The InChIKey is CYOQIQMZWXCQKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15FNO3/c20-13-24-19(23)17-11-10-14-6-4-5-9-16(14)21(17)12-18(22)15-7-2-1-3-8-15/h1-11H,12-13H2/q+1.
What are the key properties of fluoromethyl 1-phenacylquinolin-1-ium-2-carboxylate?
fluoromethyl 1-phenacylquinolin-1-ium-2-carboxylate has a molecular weight of 324.33 g/mol, XLogP of 3.09, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for fluoromethyl 1-phenacylquinolin-1-ium-2-carboxylate is sourced from PubChem (CID 139741489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).