[3-(4-fluorophenyl)-3-oxoprop-1-enyl]-tripropylazanium

C18H27FNO+ — CID 2780526

IUPAC[3-(4-fluorophenyl)-3-oxoprop-1-enyl]-tripropylazanium
SMILESCCC[N+](C=CC(=O)c1ccc(F)cc1)(CCC)CCC
InChIInChI=1S/C18H27FNO/c1-4-12-20(13-5-2,14-6-3)15-11-18(21)16-7-9-17(19)10-8-16/h7-11,15H,4-6,12-14H2,1-3H3/q+1
InChIKeyVKSIWTBMIIQJJT-UHFFFAOYSA-N
MW292.42 g/mol
LogP4.57
Rot. Bonds9

About [3-(4-fluorophenyl)-3-oxoprop-1-enyl]-tripropylazanium

[3-(4-fluorophenyl)-3-oxoprop-1-enyl]-tripropylazanium (PubChem CID 2780526) has the molecular formula C18H27FNO+ and a molecular weight of 292.42 g/mol. Its IUPAC name is [3-(4-fluorophenyl)-3-oxoprop-1-enyl]-tripropylazanium.

Molecular Properties

Compound Name[3-(4-fluorophenyl)-3-oxoprop-1-enyl]-tripropylazanium
PubChem CID2780526
Molecular FormulaC18H27FNO+
Molecular Weight292.42 g/mol
Exact Mass292.21
IUPAC Name[3-(4-fluorophenyl)-3-oxoprop-1-enyl]-tripropylazanium
SMILESCCC[N+](C=CC(=O)c1ccc(F)cc1)(CCC)CCC
InChIInChI=1S/C18H27FNO/c1-4-12-20(13-5-2,14-6-3)15-11-18(21)16-7-9-17(19)10-8-16/h7-11,15H,4-6,12-14H2,1-3H3/q+1
InChIKeyVKSIWTBMIIQJJT-UHFFFAOYSA-N
XLogP4.57
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

[3-(4-methylphenyl)-3-oxoprop-1-enyl]-tripropylazanium
CID 2775391
(E)-1-(4-fluorophenyl)pent-2-en-1-one
CID 19551234
[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]-triethylazanium
CID 6138689
triethyl-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]azanium chloride
CID 15193812
(E)-1-(4-fluorophenyl)-4-methylpent-2-en-1-one
CID 14300275
triethyl-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]azanium chloride
CID 72737997
(Z)-3-[4-(diethylamino)phenyl]-1-(4-fluorophenyl)prop-2-en-1-one
CID 122707390
(E)-3-(2-ethoxyphenyl)-1-(4-fluorophenyl)prop-2-en-1-one
CID 39369360
(E)-6-bromo-1-(4-fluorophenyl)hex-2-en-1-one
CID 164672815
(E)-3-(1-ethylpyrazol-3-yl)-1-(4-fluorophenyl)prop-2-en-1-one
CID 19551229
(E)-1-(4-fluorophenyl)hept-2-en-6-yn-1-one
CID 164672995
1-(4-ethylphenyl)-3-(3-fluorophenyl)prop-2-en-1-one
CID 131632623

Frequently Asked Questions

What is the IUPAC name of [3-(4-fluorophenyl)-3-oxoprop-1-enyl]-tripropylazanium?
The IUPAC name of [3-(4-fluorophenyl)-3-oxoprop-1-enyl]-tripropylazanium (CID 2780526) is [3-(4-fluorophenyl)-3-oxoprop-1-enyl]-tripropylazanium.
What is the SMILES notation for [3-(4-fluorophenyl)-3-oxoprop-1-enyl]-tripropylazanium?
The canonical SMILES for [3-(4-fluorophenyl)-3-oxoprop-1-enyl]-tripropylazanium is CCC[N+](C=CC(=O)c1ccc(F)cc1)(CCC)CCC.
What is the InChIKey of [3-(4-fluorophenyl)-3-oxoprop-1-enyl]-tripropylazanium?
The InChIKey is VKSIWTBMIIQJJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27FNO/c1-4-12-20(13-5-2,14-6-3)15-11-18(21)16-7-9-17(19)10-8-16/h7-11,15H,4-6,12-14H2,1-3H3/q+1.
What are the key properties of [3-(4-fluorophenyl)-3-oxoprop-1-enyl]-tripropylazanium?
[3-(4-fluorophenyl)-3-oxoprop-1-enyl]-tripropylazanium has a molecular weight of 292.42 g/mol, XLogP of 4.57, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-fluorophenyl)-3-oxoprop-1-enyl]-tripropylazanium is sourced from PubChem (CID 2780526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).