[6-(4-fluorophenyl)-6-(methylamino)-4-oxohex-2-en-2-yl]azanium

C13H18FN2O+ — CID 163649885

IUPAC[6-(4-fluorophenyl)-6-(methylamino)-4-oxohex-2-en-2-yl]azanium
SMILESCNC(CC(=O)C=C(C)[NH3+])c1ccc(F)cc1
InChIInChI=1S/C13H17FN2O/c1-9(15)7-12(17)8-13(16-2)10-3-5-11(14)6-4-10/h3-7,13,16H,8,15H2,1-2H3/p+1
InChIKeyVKTUQXZBQQKDFI-UHFFFAOYSA-O
MW237.30 g/mol
LogP1.19
Rot. Bonds5

About [6-(4-fluorophenyl)-6-(methylamino)-4-oxohex-2-en-2-yl]azanium

[6-(4-fluorophenyl)-6-(methylamino)-4-oxohex-2-en-2-yl]azanium (PubChem CID 163649885) has the molecular formula C13H18FN2O+ and a molecular weight of 237.30 g/mol. Its IUPAC name is [6-(4-fluorophenyl)-6-(methylamino)-4-oxohex-2-en-2-yl]azanium.

Molecular Properties

Compound Name[6-(4-fluorophenyl)-6-(methylamino)-4-oxohex-2-en-2-yl]azanium
PubChem CID163649885
Molecular FormulaC13H18FN2O+
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Name[6-(4-fluorophenyl)-6-(methylamino)-4-oxohex-2-en-2-yl]azanium
SMILESCNC(CC(=O)C=C(C)[NH3+])c1ccc(F)cc1
InChIInChI=1S/C13H17FN2O/c1-9(15)7-12(17)8-13(16-2)10-3-5-11(14)6-4-10/h3-7,13,16H,8,15H2,1-2H3/p+1
InChIKeyVKTUQXZBQQKDFI-UHFFFAOYSA-O
XLogP1.19
TPSA56.74 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-fluorophenyl)-N-methylbutan-1-amine
CID 16644602
4-(4-chlorophenyl)-4-(methylamino)butan-2-one
CID 116955972
1-(4-fluorophenyl)-N,3,3-trimethylbutan-1-amine
CID 43481297
1-(4-fluorophenyl)-N,N'-dimethylpropane-1,3-diamine
CID 116948511
ethyl (3R)-3-(4-fluorophenyl)-3-(hydroxyamino)propanoate
CID 125473012
ethyl (3S)-3-(4-fluorophenyl)-3-(hydroxyamino)propanoate
CID 125473011
N-[(1R)-3,3-difluoro-1-(4-fluorophenyl)propyl]acetamide
CID 139050394
(4S)-4-(4-fluorophenyl)-4-hydroxybutan-2-one
CID 93049323
4-(4-ethylsulfanylphenyl)-4-(methylamino)butan-2-one
CID 116956055
3-(3,4-difluorophenyl)-3-(methylamino)propanoic acid
CID 65236492
1-(4-fluorophenyl)-N-methyl-3-methylsulfanylpropan-1-amine
CID 105088240
4-acetamido-4-(4-fluorophenyl)butanoic acid
CID 110671651

Frequently Asked Questions

What is the IUPAC name of [6-(4-fluorophenyl)-6-(methylamino)-4-oxohex-2-en-2-yl]azanium?
The IUPAC name of [6-(4-fluorophenyl)-6-(methylamino)-4-oxohex-2-en-2-yl]azanium (CID 163649885) is [6-(4-fluorophenyl)-6-(methylamino)-4-oxohex-2-en-2-yl]azanium.
What is the SMILES notation for [6-(4-fluorophenyl)-6-(methylamino)-4-oxohex-2-en-2-yl]azanium?
The canonical SMILES for [6-(4-fluorophenyl)-6-(methylamino)-4-oxohex-2-en-2-yl]azanium is CNC(CC(=O)C=C(C)[NH3+])c1ccc(F)cc1.
What is the InChIKey of [6-(4-fluorophenyl)-6-(methylamino)-4-oxohex-2-en-2-yl]azanium?
The InChIKey is VKTUQXZBQQKDFI-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H17FN2O/c1-9(15)7-12(17)8-13(16-2)10-3-5-11(14)6-4-10/h3-7,13,16H,8,15H2,1-2H3/p+1.
What are the key properties of [6-(4-fluorophenyl)-6-(methylamino)-4-oxohex-2-en-2-yl]azanium?
[6-(4-fluorophenyl)-6-(methylamino)-4-oxohex-2-en-2-yl]azanium has a molecular weight of 237.30 g/mol, XLogP of 1.19, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(4-fluorophenyl)-6-(methylamino)-4-oxohex-2-en-2-yl]azanium is sourced from PubChem (CID 163649885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).