ethyl 2-(4-aminophenyl)-5,5-difluoropent-4-enoate

C13H15F2NO2 — CID 67154032

IUPACethyl 2-(4-aminophenyl)-5,5-difluoropent-4-enoate
SMILESCCOC(=O)C(CC=C(F)F)c1ccc(N)cc1
InChIInChI=1S/C13H15F2NO2/c1-2-18-13(17)11(7-8-12(14)15)9-3-5-10(16)6-4-9/h3-6,8,11H,2,7,16H2,1H3
InChIKeyJMRCMUUZDSVNTH-UHFFFAOYSA-N
MW255.26 g/mol
LogP3.09
Rot. Bonds5

About ethyl 2-(4-aminophenyl)-5,5-difluoropent-4-enoate

ethyl 2-(4-aminophenyl)-5,5-difluoropent-4-enoate (PubChem CID 67154032) has the molecular formula C13H15F2NO2 and a molecular weight of 255.26 g/mol. Its IUPAC name is ethyl 2-(4-aminophenyl)-5,5-difluoropent-4-enoate.

Molecular Properties

Compound Nameethyl 2-(4-aminophenyl)-5,5-difluoropent-4-enoate
PubChem CID67154032
Molecular FormulaC13H15F2NO2
Molecular Weight255.26 g/mol
Exact Mass255.11
IUPAC Nameethyl 2-(4-aminophenyl)-5,5-difluoropent-4-enoate
SMILESCCOC(=O)C(CC=C(F)F)c1ccc(N)cc1
InChIInChI=1S/C13H15F2NO2/c1-2-18-13(17)11(7-8-12(14)15)9-3-5-10(16)6-4-9/h3-6,8,11H,2,7,16H2,1H3
InChIKeyJMRCMUUZDSVNTH-UHFFFAOYSA-N
XLogP3.09
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.26
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-aminophenyl)-5,5-difluoropent-4-enoate?
The IUPAC name of ethyl 2-(4-aminophenyl)-5,5-difluoropent-4-enoate (CID 67154032) is ethyl 2-(4-aminophenyl)-5,5-difluoropent-4-enoate.
What is the SMILES notation for ethyl 2-(4-aminophenyl)-5,5-difluoropent-4-enoate?
The canonical SMILES for ethyl 2-(4-aminophenyl)-5,5-difluoropent-4-enoate is CCOC(=O)C(CC=C(F)F)c1ccc(N)cc1.
What is the InChIKey of ethyl 2-(4-aminophenyl)-5,5-difluoropent-4-enoate?
The InChIKey is JMRCMUUZDSVNTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2NO2/c1-2-18-13(17)11(7-8-12(14)15)9-3-5-10(16)6-4-9/h3-6,8,11H,2,7,16H2,1H3.
What are the key properties of ethyl 2-(4-aminophenyl)-5,5-difluoropent-4-enoate?
ethyl 2-(4-aminophenyl)-5,5-difluoropent-4-enoate has a molecular weight of 255.26 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-aminophenyl)-5,5-difluoropent-4-enoate is sourced from PubChem (CID 67154032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).