ethyl (E)-3-(benzylamino)-4,4,5,5,5-pentafluoropent-2-enoate

C14H14F5NO2 — CID 138974568

IUPACethyl (E)-3-(benzylamino)-4,4,5,5,5-pentafluoropent-2-enoate
SMILESCCOC(=O)/C=C(/NCc1ccccc1)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H14F5NO2/c1-2-22-12(21)8-11(13(15,16)14(17,18)19)20-9-10-6-4-3-5-7-10/h3-8,20H,2,9H2,1H3/b11-8+
InChIKeyQCCHPTSPCHEYPT-DHZHZOJOSA-N
MW323.26 g/mol
LogP3.42
Rot. Bonds6

About ethyl (E)-3-(benzylamino)-4,4,5,5,5-pentafluoropent-2-enoate

ethyl (E)-3-(benzylamino)-4,4,5,5,5-pentafluoropent-2-enoate (PubChem CID 138974568) has the molecular formula C14H14F5NO2 and a molecular weight of 323.26 g/mol. Its IUPAC name is ethyl (E)-3-(benzylamino)-4,4,5,5,5-pentafluoropent-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(benzylamino)-4,4,5,5,5-pentafluoropent-2-enoate
PubChem CID138974568
Molecular FormulaC14H14F5NO2
Molecular Weight323.26 g/mol
Exact Mass323.09
IUPAC Nameethyl (E)-3-(benzylamino)-4,4,5,5,5-pentafluoropent-2-enoate
SMILESCCOC(=O)/C=C(/NCc1ccccc1)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H14F5NO2/c1-2-22-12(21)8-11(13(15,16)14(17,18)19)20-9-10-6-4-3-5-7-10/h3-8,20H,2,9H2,1H3/b11-8+
InChIKeyQCCHPTSPCHEYPT-DHZHZOJOSA-N
XLogP3.42
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.26
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl (E)-3-(benzylamino)-4,4,5,5,5-pentafluoropent-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-(benzylamino)-4,4,5,5,5-pentafluoropent-2-enoate?
The IUPAC name of ethyl (E)-3-(benzylamino)-4,4,5,5,5-pentafluoropent-2-enoate (CID 138974568) is ethyl (E)-3-(benzylamino)-4,4,5,5,5-pentafluoropent-2-enoate.
What is the SMILES notation for ethyl (E)-3-(benzylamino)-4,4,5,5,5-pentafluoropent-2-enoate?
The canonical SMILES for ethyl (E)-3-(benzylamino)-4,4,5,5,5-pentafluoropent-2-enoate is CCOC(=O)/C=C(/NCc1ccccc1)C(F)(F)C(F)(F)F.
What is the InChIKey of ethyl (E)-3-(benzylamino)-4,4,5,5,5-pentafluoropent-2-enoate?
The InChIKey is QCCHPTSPCHEYPT-DHZHZOJOSA-N. The full InChI is InChI=1S/C14H14F5NO2/c1-2-22-12(21)8-11(13(15,16)14(17,18)19)20-9-10-6-4-3-5-7-10/h3-8,20H,2,9H2,1H3/b11-8+.
What are the key properties of ethyl (E)-3-(benzylamino)-4,4,5,5,5-pentafluoropent-2-enoate?
ethyl (E)-3-(benzylamino)-4,4,5,5,5-pentafluoropent-2-enoate has a molecular weight of 323.26 g/mol, XLogP of 3.42, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(benzylamino)-4,4,5,5,5-pentafluoropent-2-enoate is sourced from PubChem (CID 138974568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).