ethyl (E,4S)-6-phenyl-4-[(2,2,2-trifluoroacetyl)amino]hex-2-enoate

C16H18F3NO3 — CID 71729097

IUPACethyl (E,4S)-6-phenyl-4-[(2,2,2-trifluoroacetyl)amino]hex-2-enoate
SMILESCCOC(=O)/C=C/[C@H](CCc1ccccc1)NC(=O)C(F)(F)F
InChIInChI=1S/C16H18F3NO3/c1-2-23-14(21)11-10-13(20-15(22)16(17,18)19)9-8-12-6-4-3-5-7-12/h3-7,10-11,13H,2,8-9H2,1H3,(H,20,22)/b11-10+/t13-/m0/s1
InChIKeyFRFAQPXHFBKHGY-NHAQELONSA-N
MW329.32 g/mol
LogP2.79
Rot. Bonds7

About ethyl (E,4S)-6-phenyl-4-[(2,2,2-trifluoroacetyl)amino]hex-2-enoate

ethyl (E,4S)-6-phenyl-4-[(2,2,2-trifluoroacetyl)amino]hex-2-enoate (PubChem CID 71729097) has the molecular formula C16H18F3NO3 and a molecular weight of 329.32 g/mol. Its IUPAC name is ethyl (E,4S)-6-phenyl-4-[(2,2,2-trifluoroacetyl)amino]hex-2-enoate.

Molecular Properties

Compound Nameethyl (E,4S)-6-phenyl-4-[(2,2,2-trifluoroacetyl)amino]hex-2-enoate
PubChem CID71729097
Molecular FormulaC16H18F3NO3
Molecular Weight329.32 g/mol
Exact Mass329.12
IUPAC Nameethyl (E,4S)-6-phenyl-4-[(2,2,2-trifluoroacetyl)amino]hex-2-enoate
SMILESCCOC(=O)/C=C/[C@H](CCc1ccccc1)NC(=O)C(F)(F)F
InChIInChI=1S/C16H18F3NO3/c1-2-23-14(21)11-10-13(20-15(22)16(17,18)19)9-8-12-6-4-3-5-7-12/h3-7,10-11,13H,2,8-9H2,1H3,(H,20,22)/b11-10+/t13-/m0/s1
InChIKeyFRFAQPXHFBKHGY-NHAQELONSA-N
XLogP2.79
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.32
LogP ≤ 52.79
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

2-(cyclopentylamino)-2-oxoethyl (2E)-3-phenylprop-2-enoate
CID 2355331
2-oxo-N-(1-phenylethyl)-2H-pyran-5-carboxamide
CID 660747
4,6-dimethyl-2-oxo-N-(2-phenylethyl)-2H-pyran-5-carboxamide
CID 660877
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] (E)-3-phenylprop-2-enoate
CID 2366888
[2-oxo-2-(propylamino)ethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 2413673
[2-oxo-2-(propan-2-ylamino)ethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 2425294
2-(cyclohexylamino)-2-oxoethyl (2E)-3-phenylprop-2-enoate
CID 2509328
[2-(cyclohexylmethylamino)-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
CID 7690211
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
CID 8851636
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] (E)-3-phenylprop-2-enoate
CID 2346591
[2-(cycloheptylamino)-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 2364074
[2-(cyclopentylamino)-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 2629994

Frequently Asked Questions

What is the IUPAC name of ethyl (E,4S)-6-phenyl-4-[(2,2,2-trifluoroacetyl)amino]hex-2-enoate?
The IUPAC name of ethyl (E,4S)-6-phenyl-4-[(2,2,2-trifluoroacetyl)amino]hex-2-enoate (CID 71729097) is ethyl (E,4S)-6-phenyl-4-[(2,2,2-trifluoroacetyl)amino]hex-2-enoate.
What is the SMILES notation for ethyl (E,4S)-6-phenyl-4-[(2,2,2-trifluoroacetyl)amino]hex-2-enoate?
The canonical SMILES for ethyl (E,4S)-6-phenyl-4-[(2,2,2-trifluoroacetyl)amino]hex-2-enoate is CCOC(=O)/C=C/[C@H](CCc1ccccc1)NC(=O)C(F)(F)F.
What is the InChIKey of ethyl (E,4S)-6-phenyl-4-[(2,2,2-trifluoroacetyl)amino]hex-2-enoate?
The InChIKey is FRFAQPXHFBKHGY-NHAQELONSA-N. The full InChI is InChI=1S/C16H18F3NO3/c1-2-23-14(21)11-10-13(20-15(22)16(17,18)19)9-8-12-6-4-3-5-7-12/h3-7,10-11,13H,2,8-9H2,1H3,(H,20,22)/b11-10+/t13-/m0/s1.
What are the key properties of ethyl (E,4S)-6-phenyl-4-[(2,2,2-trifluoroacetyl)amino]hex-2-enoate?
ethyl (E,4S)-6-phenyl-4-[(2,2,2-trifluoroacetyl)amino]hex-2-enoate has a molecular weight of 329.32 g/mol, XLogP of 2.79, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,4S)-6-phenyl-4-[(2,2,2-trifluoroacetyl)amino]hex-2-enoate is sourced from PubChem (CID 71729097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).