ethyl-[6-(4-fluorophenyl)-6-oxohexyl]-methyl-phenylazanium

C21H27FNO+ — CID 19921889

IUPACethyl-[6-(4-fluorophenyl)-6-oxohexyl]-methyl-phenylazanium
SMILESCC[N+](C)(CCCCCC(=O)c1ccc(F)cc1)c1ccccc1
InChIInChI=1S/C21H27FNO/c1-3-23(2,20-10-6-4-7-11-20)17-9-5-8-12-21(24)18-13-15-19(22)16-14-18/h4,6-7,10-11,13-16H,3,5,8-9,12,17H2,1-2H3/q+1
InChIKeyPZSJNXXAMHPJPS-UHFFFAOYSA-N
MW328.45 g/mol
LogP5.23
Rot. Bonds9

About ethyl-[6-(4-fluorophenyl)-6-oxohexyl]-methyl-phenylazanium

ethyl-[6-(4-fluorophenyl)-6-oxohexyl]-methyl-phenylazanium (PubChem CID 19921889) has the molecular formula C21H27FNO+ and a molecular weight of 328.45 g/mol. Its IUPAC name is ethyl-[6-(4-fluorophenyl)-6-oxohexyl]-methyl-phenylazanium.

Molecular Properties

Compound Nameethyl-[6-(4-fluorophenyl)-6-oxohexyl]-methyl-phenylazanium
PubChem CID19921889
Molecular FormulaC21H27FNO+
Molecular Weight328.45 g/mol
Exact Mass328.21
IUPAC Nameethyl-[6-(4-fluorophenyl)-6-oxohexyl]-methyl-phenylazanium
SMILESCC[N+](C)(CCCCCC(=O)c1ccc(F)cc1)c1ccccc1
InChIInChI=1S/C21H27FNO/c1-3-23(2,20-10-6-4-7-11-20)17-9-5-8-12-21(24)18-13-15-19(22)16-14-18/h4,6-7,10-11,13-16H,3,5,8-9,12,17H2,1-2H3/q+1
InChIKeyPZSJNXXAMHPJPS-UHFFFAOYSA-N
XLogP5.23
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.45
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

1,9-bis(4-fluorophenyl)nonane-1,9-dione
CID 68637188
1,9-bis(4-methylsulfanylphenyl)nonane-1,9-dione;methylsulfanylbenzene
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1,15-diphenylpentadecane-1,15-dione
CID 159981687
1-phenylheptadecan-1-one
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1-(4-fluorophenyl)-5-hydroxypentan-1-one
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4-ethylsulfanyl-1-(4-fluorophenyl)butan-1-one
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1-(4-fluorophenyl)-4-(1-phenylethoxy)butan-1-one
CID 62030414
4-tert-butylsulfanyl-1-(4-fluorophenyl)butan-1-one
CID 43218954
1-(4-tetradecanoylphenyl)tetradecan-1-one
CID 59518381
1-(4-fluorophenyl)oct-7-en-1-one
CID 58518883
1-(4-fluorophenyl)oct-7-en-1-one
CID 76810289
1-(4-fluorophenyl)-4-heptoxybutan-1-one
CID 43793694

Frequently Asked Questions

What is the IUPAC name of ethyl-[6-(4-fluorophenyl)-6-oxohexyl]-methyl-phenylazanium?
The IUPAC name of ethyl-[6-(4-fluorophenyl)-6-oxohexyl]-methyl-phenylazanium (CID 19921889) is ethyl-[6-(4-fluorophenyl)-6-oxohexyl]-methyl-phenylazanium.
What is the SMILES notation for ethyl-[6-(4-fluorophenyl)-6-oxohexyl]-methyl-phenylazanium?
The canonical SMILES for ethyl-[6-(4-fluorophenyl)-6-oxohexyl]-methyl-phenylazanium is CC[N+](C)(CCCCCC(=O)c1ccc(F)cc1)c1ccccc1.
What is the InChIKey of ethyl-[6-(4-fluorophenyl)-6-oxohexyl]-methyl-phenylazanium?
The InChIKey is PZSJNXXAMHPJPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FNO/c1-3-23(2,20-10-6-4-7-11-20)17-9-5-8-12-21(24)18-13-15-19(22)16-14-18/h4,6-7,10-11,13-16H,3,5,8-9,12,17H2,1-2H3/q+1.
What are the key properties of ethyl-[6-(4-fluorophenyl)-6-oxohexyl]-methyl-phenylazanium?
ethyl-[6-(4-fluorophenyl)-6-oxohexyl]-methyl-phenylazanium has a molecular weight of 328.45 g/mol, XLogP of 5.23, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-[6-(4-fluorophenyl)-6-oxohexyl]-methyl-phenylazanium is sourced from PubChem (CID 19921889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).