ethyl (Z)-3-amino-4,4-difluoro-2-methyl-4-phenylbut-2-enoate

C13H15F2NO2 — CID 23237132

IUPACethyl (Z)-3-amino-4,4-difluoro-2-methyl-4-phenylbut-2-enoate
SMILESCCOC(=O)/C(C)=C(\N)C(F)(F)c1ccccc1
InChIInChI=1S/C13H15F2NO2/c1-3-18-12(17)9(2)11(16)13(14,15)10-7-5-4-6-8-10/h4-8H,3,16H2,1-2H3/b11-9-
InChIKeyQEVBKFQAZHZOFX-LUAWRHEFSA-N
MW255.26 g/mol
LogP2.57
Rot. Bonds4

About ethyl (Z)-3-amino-4,4-difluoro-2-methyl-4-phenylbut-2-enoate

ethyl (Z)-3-amino-4,4-difluoro-2-methyl-4-phenylbut-2-enoate (PubChem CID 23237132) has the molecular formula C13H15F2NO2 and a molecular weight of 255.26 g/mol. Its IUPAC name is ethyl (Z)-3-amino-4,4-difluoro-2-methyl-4-phenylbut-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-amino-4,4-difluoro-2-methyl-4-phenylbut-2-enoate
PubChem CID23237132
Molecular FormulaC13H15F2NO2
Molecular Weight255.26 g/mol
Exact Mass255.11
IUPAC Nameethyl (Z)-3-amino-4,4-difluoro-2-methyl-4-phenylbut-2-enoate
SMILESCCOC(=O)/C(C)=C(\N)C(F)(F)c1ccccc1
InChIInChI=1S/C13H15F2NO2/c1-3-18-12(17)9(2)11(16)13(14,15)10-7-5-4-6-8-10/h4-8H,3,16H2,1-2H3/b11-9-
InChIKeyQEVBKFQAZHZOFX-LUAWRHEFSA-N
XLogP2.57
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.26
LogP ≤ 52.57
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

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Phenamacril
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Ethyl 3-amino-3-(p-tolyl)acrylate
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ethyl (E)-3-amino-2-cyano-3-phenylprop-2-enoate
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CID 11447839

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-amino-4,4-difluoro-2-methyl-4-phenylbut-2-enoate?
The IUPAC name of ethyl (Z)-3-amino-4,4-difluoro-2-methyl-4-phenylbut-2-enoate (CID 23237132) is ethyl (Z)-3-amino-4,4-difluoro-2-methyl-4-phenylbut-2-enoate.
What is the SMILES notation for ethyl (Z)-3-amino-4,4-difluoro-2-methyl-4-phenylbut-2-enoate?
The canonical SMILES for ethyl (Z)-3-amino-4,4-difluoro-2-methyl-4-phenylbut-2-enoate is CCOC(=O)/C(C)=C(\N)C(F)(F)c1ccccc1.
What is the InChIKey of ethyl (Z)-3-amino-4,4-difluoro-2-methyl-4-phenylbut-2-enoate?
The InChIKey is QEVBKFQAZHZOFX-LUAWRHEFSA-N. The full InChI is InChI=1S/C13H15F2NO2/c1-3-18-12(17)9(2)11(16)13(14,15)10-7-5-4-6-8-10/h4-8H,3,16H2,1-2H3/b11-9-.
What are the key properties of ethyl (Z)-3-amino-4,4-difluoro-2-methyl-4-phenylbut-2-enoate?
ethyl (Z)-3-amino-4,4-difluoro-2-methyl-4-phenylbut-2-enoate has a molecular weight of 255.26 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-amino-4,4-difluoro-2-methyl-4-phenylbut-2-enoate is sourced from PubChem (CID 23237132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).