[(E)-1-fluoro-3-phenylprop-2-enyl] (Z)-3-aminobut-2-enoate

C13H14FNO2 — CID 67850792

IUPAC[(E)-1-fluoro-3-phenylprop-2-enyl] (Z)-3-aminobut-2-enoate
SMILESC/C(N)=C/C(=O)OC(F)/C=C/c1ccccc1
InChIInChI=1S/C13H14FNO2/c1-10(15)9-13(16)17-12(14)8-7-11-5-3-2-4-6-11/h2-9,12H,15H2,1H3/b8-7+,10-9-
InChIKeyCKKJJMMRGXQTKV-GOJKSUSPSA-N
MW235.26 g/mol
LogP2.40
Rot. Bonds4

About [(E)-1-fluoro-3-phenylprop-2-enyl] (Z)-3-aminobut-2-enoate

[(E)-1-fluoro-3-phenylprop-2-enyl] (Z)-3-aminobut-2-enoate (PubChem CID 67850792) has the molecular formula C13H14FNO2 and a molecular weight of 235.26 g/mol. Its IUPAC name is [(E)-1-fluoro-3-phenylprop-2-enyl] (Z)-3-aminobut-2-enoate.

Molecular Properties

Compound Name[(E)-1-fluoro-3-phenylprop-2-enyl] (Z)-3-aminobut-2-enoate
PubChem CID67850792
Molecular FormulaC13H14FNO2
Molecular Weight235.26 g/mol
Exact Mass235.10
IUPAC Name[(E)-1-fluoro-3-phenylprop-2-enyl] (Z)-3-aminobut-2-enoate
SMILESC/C(N)=C/C(=O)OC(F)/C=C/c1ccccc1
InChIInChI=1S/C13H14FNO2/c1-10(15)9-13(16)17-12(14)8-7-11-5-3-2-4-6-11/h2-9,12H,15H2,1H3/b8-7+,10-9-
InChIKeyCKKJJMMRGXQTKV-GOJKSUSPSA-N
XLogP2.40
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.26
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-phenylpropan-2-yl 3-aminobut-2-enoate
CID 70398022
methyl (E)-2-ethyl-4-phenylbut-3-enoate
CID 23244812
difluoromethyl 3-phenylprop-2-enoate
CID 175215356
2-phenylethenyl 3-amino-2-methylbut-2-enoate
CID 175322238
[(Z)-4-phenylbut-3-en-2-yl] benzoate
CID 10444919
[(E,1S)-1-[[(E,1S)-1-acetyloxy-3-phenylprop-2-enyl]-methoxyphosphoryl]-3-phenylprop-2-enyl] acetate
CID 15447341
[(E,2S)-1,1,1-trichloro-4-phenylbut-3-en-2-yl] acetate
CID 11808513
acetic acid;stilbene
CID 172803728
[(E,2S)-4-phenylbut-3-en-2-yl] N,N-di(propan-2-yl)carbamate
CID 15110199
ethyl (E,2R,3R)-2-acetyl-2-fluoro-3-methyl-5-phenylpent-4-enoate
CID 102471768
[2,2,2-trichloro-1-[(E)-4-phenylbut-3-en-2-yl]oxyethyl] acetate
CID 101000329
diaminomethyl 3-phenylprop-2-enoate
CID 59346009

Frequently Asked Questions

What is the IUPAC name of [(E)-1-fluoro-3-phenylprop-2-enyl] (Z)-3-aminobut-2-enoate?
The IUPAC name of [(E)-1-fluoro-3-phenylprop-2-enyl] (Z)-3-aminobut-2-enoate (CID 67850792) is [(E)-1-fluoro-3-phenylprop-2-enyl] (Z)-3-aminobut-2-enoate.
What is the SMILES notation for [(E)-1-fluoro-3-phenylprop-2-enyl] (Z)-3-aminobut-2-enoate?
The canonical SMILES for [(E)-1-fluoro-3-phenylprop-2-enyl] (Z)-3-aminobut-2-enoate is C/C(N)=C/C(=O)OC(F)/C=C/c1ccccc1.
What is the InChIKey of [(E)-1-fluoro-3-phenylprop-2-enyl] (Z)-3-aminobut-2-enoate?
The InChIKey is CKKJJMMRGXQTKV-GOJKSUSPSA-N. The full InChI is InChI=1S/C13H14FNO2/c1-10(15)9-13(16)17-12(14)8-7-11-5-3-2-4-6-11/h2-9,12H,15H2,1H3/b8-7+,10-9-.
What are the key properties of [(E)-1-fluoro-3-phenylprop-2-enyl] (Z)-3-aminobut-2-enoate?
[(E)-1-fluoro-3-phenylprop-2-enyl] (Z)-3-aminobut-2-enoate has a molecular weight of 235.26 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-fluoro-3-phenylprop-2-enyl] (Z)-3-aminobut-2-enoate is sourced from PubChem (CID 67850792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).