1-(4-amino-3-fluorophenyl)but-3-en-1-one

C10H10FNO — CID 116547167

IUPAC1-(4-amino-3-fluorophenyl)but-3-en-1-one
SMILESC=CCC(=O)c1ccc(N)c(F)c1
InChIInChI=1S/C10H10FNO/c1-2-3-10(13)7-4-5-9(12)8(11)6-7/h2,4-6H,1,3,12H2
InChIKeyWMBNMNQREWYSTE-UHFFFAOYSA-N
MW179.19 g/mol
LogP2.17
Rot. Bonds3

About 1-(4-amino-3-fluorophenyl)but-3-en-1-one

1-(4-amino-3-fluorophenyl)but-3-en-1-one (PubChem CID 116547167) has the molecular formula C10H10FNO and a molecular weight of 179.19 g/mol. Its IUPAC name is 1-(4-amino-3-fluorophenyl)but-3-en-1-one.

Molecular Properties

Compound Name1-(4-amino-3-fluorophenyl)but-3-en-1-one
PubChem CID116547167
Molecular FormulaC10H10FNO
Molecular Weight179.19 g/mol
Exact Mass179.07
IUPAC Name1-(4-amino-3-fluorophenyl)but-3-en-1-one
SMILESC=CCC(=O)c1ccc(N)c(F)c1
InChIInChI=1S/C10H10FNO/c1-2-3-10(13)7-4-5-9(12)8(11)6-7/h2,4-6H,1,3,12H2
InChIKeyWMBNMNQREWYSTE-UHFFFAOYSA-N
XLogP2.17
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.19
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-amino-3-fluorophenyl)hex-5-en-1-one
CID 116547272
1-(4-amino-3-fluorophenyl)-2-(4-hydroxyphenyl)ethanone
CID 116547280
1-(4-amino-3-fluorophenyl)-3-phenylpropan-1-one
CID 116547242
methyl 4-(4-amino-3-fluorophenyl)-4-oxobutanoate
CID 20536405
1-(4-amino-3-fluorophenyl)-4-ethylsulfonylbutan-1-one
CID 116547249
1-(4-amino-3-fluorophenyl)-2-(5-ethylthiophen-2-yl)ethanone
CID 116547328
1-(4-amino-3-fluorophenyl)-3-(2,2-difluoroethoxy)propan-1-one
CID 103213046
1-(4-bromo-3-methylphenyl)but-3-en-1-one
CID 114964272
2-methoxyethyl 4-amino-3-fluorobenzoate
CID 62681168
1-(4-nitrophenyl)but-3-en-1-one
CID 11735654
1-(3-fluoro-4-methoxyphenyl)pent-4-en-1-one
CID 146006736
(4-amino-3-fluorophenyl)-(1-ethylcyclopropyl)methanone
CID 130553884

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-3-fluorophenyl)but-3-en-1-one?
The IUPAC name of 1-(4-amino-3-fluorophenyl)but-3-en-1-one (CID 116547167) is 1-(4-amino-3-fluorophenyl)but-3-en-1-one.
What is the SMILES notation for 1-(4-amino-3-fluorophenyl)but-3-en-1-one?
The canonical SMILES for 1-(4-amino-3-fluorophenyl)but-3-en-1-one is C=CCC(=O)c1ccc(N)c(F)c1.
What is the InChIKey of 1-(4-amino-3-fluorophenyl)but-3-en-1-one?
The InChIKey is WMBNMNQREWYSTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10FNO/c1-2-3-10(13)7-4-5-9(12)8(11)6-7/h2,4-6H,1,3,12H2.
What are the key properties of 1-(4-amino-3-fluorophenyl)but-3-en-1-one?
1-(4-amino-3-fluorophenyl)but-3-en-1-one has a molecular weight of 179.19 g/mol, XLogP of 2.17, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-3-fluorophenyl)but-3-en-1-one is sourced from PubChem (CID 116547167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).