ethyl 2-[[1-oxo-1-(2,4,5-trifluoro-3-methylphenyl)propan-2-yl]amino]prop-2-enoate

C15H16F3NO3 — CID 88663209

IUPACethyl 2-[[1-oxo-1-(2,4,5-trifluoro-3-methylphenyl)propan-2-yl]amino]prop-2-enoate
SMILESC=C(NC(C)C(=O)c1cc(F)c(F)c(C)c1F)C(=O)OCC
InChIInChI=1S/C15H16F3NO3/c1-5-22-15(21)9(4)19-8(3)14(20)10-6-11(16)13(18)7(2)12(10)17/h6,8,19H,4-5H2,1-3H3
InChIKeyIIJMFNSRBQPNPD-UHFFFAOYSA-N
MW315.29 g/mol
LogP2.65
Rot. Bonds6

About ethyl 2-[[1-oxo-1-(2,4,5-trifluoro-3-methylphenyl)propan-2-yl]amino]prop-2-enoate

ethyl 2-[[1-oxo-1-(2,4,5-trifluoro-3-methylphenyl)propan-2-yl]amino]prop-2-enoate (PubChem CID 88663209) has the molecular formula C15H16F3NO3 and a molecular weight of 315.29 g/mol. Its IUPAC name is ethyl 2-[[1-oxo-1-(2,4,5-trifluoro-3-methylphenyl)propan-2-yl]amino]prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-[[1-oxo-1-(2,4,5-trifluoro-3-methylphenyl)propan-2-yl]amino]prop-2-enoate
PubChem CID88663209
Molecular FormulaC15H16F3NO3
Molecular Weight315.29 g/mol
Exact Mass315.11
IUPAC Nameethyl 2-[[1-oxo-1-(2,4,5-trifluoro-3-methylphenyl)propan-2-yl]amino]prop-2-enoate
SMILESC=C(NC(C)C(=O)c1cc(F)c(F)c(C)c1F)C(=O)OCC
InChIInChI=1S/C15H16F3NO3/c1-5-22-15(21)9(4)19-8(3)14(20)10-6-11(16)13(18)7(2)12(10)17/h6,8,19H,4-5H2,1-3H3
InChIKeyIIJMFNSRBQPNPD-UHFFFAOYSA-N
XLogP2.65
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.29
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[1-oxo-1-(2,4,5-trifluoro-3-methylphenyl)propan-2-yl]amino]prop-2-enoate?
The IUPAC name of ethyl 2-[[1-oxo-1-(2,4,5-trifluoro-3-methylphenyl)propan-2-yl]amino]prop-2-enoate (CID 88663209) is ethyl 2-[[1-oxo-1-(2,4,5-trifluoro-3-methylphenyl)propan-2-yl]amino]prop-2-enoate.
What is the SMILES notation for ethyl 2-[[1-oxo-1-(2,4,5-trifluoro-3-methylphenyl)propan-2-yl]amino]prop-2-enoate?
The canonical SMILES for ethyl 2-[[1-oxo-1-(2,4,5-trifluoro-3-methylphenyl)propan-2-yl]amino]prop-2-enoate is C=C(NC(C)C(=O)c1cc(F)c(F)c(C)c1F)C(=O)OCC.
What is the InChIKey of ethyl 2-[[1-oxo-1-(2,4,5-trifluoro-3-methylphenyl)propan-2-yl]amino]prop-2-enoate?
The InChIKey is IIJMFNSRBQPNPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3NO3/c1-5-22-15(21)9(4)19-8(3)14(20)10-6-11(16)13(18)7(2)12(10)17/h6,8,19H,4-5H2,1-3H3.
What are the key properties of ethyl 2-[[1-oxo-1-(2,4,5-trifluoro-3-methylphenyl)propan-2-yl]amino]prop-2-enoate?
ethyl 2-[[1-oxo-1-(2,4,5-trifluoro-3-methylphenyl)propan-2-yl]amino]prop-2-enoate has a molecular weight of 315.29 g/mol, XLogP of 2.65, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[1-oxo-1-(2,4,5-trifluoro-3-methylphenyl)propan-2-yl]amino]prop-2-enoate is sourced from PubChem (CID 88663209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).