[2-[(Z)-2-amino-1,2-difluoroethenyl]-4-fluoropent-4-enyl] benzoate

C14H14F3NO2 — CID 89294794

IUPAC[2-[(Z)-2-amino-1,2-difluoroethenyl]-4-fluoropent-4-enyl] benzoate
SMILESC=C(F)CC(COC(=O)c1ccccc1)/C(F)=C(\N)F
InChIInChI=1S/C14H14F3NO2/c1-9(15)7-11(12(16)13(17)18)8-20-14(19)10-5-3-2-4-6-10/h2-6,11H,1,7-8,18H2/b13-12+
InChIKeyGTXYZCTWRDGWAK-OUKQBFOZSA-N
MW285.26 g/mol
LogP3.40
Rot. Bonds6

About [2-[(Z)-2-amino-1,2-difluoroethenyl]-4-fluoropent-4-enyl] benzoate

[2-[(Z)-2-amino-1,2-difluoroethenyl]-4-fluoropent-4-enyl] benzoate (PubChem CID 89294794) has the molecular formula C14H14F3NO2 and a molecular weight of 285.26 g/mol. Its IUPAC name is [2-[(Z)-2-amino-1,2-difluoroethenyl]-4-fluoropent-4-enyl] benzoate.

Molecular Properties

Compound Name[2-[(Z)-2-amino-1,2-difluoroethenyl]-4-fluoropent-4-enyl] benzoate
PubChem CID89294794
Molecular FormulaC14H14F3NO2
Molecular Weight285.26 g/mol
Exact Mass285.10
IUPAC Name[2-[(Z)-2-amino-1,2-difluoroethenyl]-4-fluoropent-4-enyl] benzoate
SMILESC=C(F)CC(COC(=O)c1ccccc1)/C(F)=C(\N)F
InChIInChI=1S/C14H14F3NO2/c1-9(15)7-11(12(16)13(17)18)8-20-14(19)10-5-3-2-4-6-10/h2-6,11H,1,7-8,18H2/b13-12+
InChIKeyGTXYZCTWRDGWAK-OUKQBFOZSA-N
XLogP3.40
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.26
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

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CID 24838313
(4-hydroxy-2-methylidenebutyl) benzoate
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2-benzoyloxyethyl benzoate;ethene
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(2-hydroxy-3-oxopent-4-enyl) benzoate
CID 174976400
(3-benzoyloxy-2-methylpropyl) benzoate;ethane-1,2-diol
CID 70529802
[3-(benzoyloxymethyl)-2-benzyl-4-phenylbutyl] benzoate
CID 141068150
[(2R)-3-bromo-2-hydroxypropyl] benzoate
CID 102180802
[(2S)-3-bromo-2-hydroxypropyl] benzoate
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CID 40622479

Frequently Asked Questions

What is the IUPAC name of [2-[(Z)-2-amino-1,2-difluoroethenyl]-4-fluoropent-4-enyl] benzoate?
The IUPAC name of [2-[(Z)-2-amino-1,2-difluoroethenyl]-4-fluoropent-4-enyl] benzoate (CID 89294794) is [2-[(Z)-2-amino-1,2-difluoroethenyl]-4-fluoropent-4-enyl] benzoate.
What is the SMILES notation for [2-[(Z)-2-amino-1,2-difluoroethenyl]-4-fluoropent-4-enyl] benzoate?
The canonical SMILES for [2-[(Z)-2-amino-1,2-difluoroethenyl]-4-fluoropent-4-enyl] benzoate is C=C(F)CC(COC(=O)c1ccccc1)/C(F)=C(\N)F.
What is the InChIKey of [2-[(Z)-2-amino-1,2-difluoroethenyl]-4-fluoropent-4-enyl] benzoate?
The InChIKey is GTXYZCTWRDGWAK-OUKQBFOZSA-N. The full InChI is InChI=1S/C14H14F3NO2/c1-9(15)7-11(12(16)13(17)18)8-20-14(19)10-5-3-2-4-6-10/h2-6,11H,1,7-8,18H2/b13-12+.
What are the key properties of [2-[(Z)-2-amino-1,2-difluoroethenyl]-4-fluoropent-4-enyl] benzoate?
[2-[(Z)-2-amino-1,2-difluoroethenyl]-4-fluoropent-4-enyl] benzoate has a molecular weight of 285.26 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(Z)-2-amino-1,2-difluoroethenyl]-4-fluoropent-4-enyl] benzoate is sourced from PubChem (CID 89294794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).