ethyl (Z)-4,4,5,5,6,6,6-heptafluoro-3-(1-phenylethylamino)hex-2-enoate

C16H16F7NO2 — CID 134870477

IUPACethyl (Z)-4,4,5,5,6,6,6-heptafluoro-3-(1-phenylethylamino)hex-2-enoate
SMILESCCOC(=O)/C=C(\NC(C)c1ccccc1)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C16H16F7NO2/c1-3-26-13(25)9-12(14(17,18)15(19,20)16(21,22)23)24-10(2)11-7-5-4-6-8-11/h4-10,24H,3H2,1-2H3/b12-9-
InChIKeyANTCUQULGUGVFD-XFXZXTDPSA-N
MW387.30 g/mol
LogP4.62
Rot. Bonds7

About ethyl (Z)-4,4,5,5,6,6,6-heptafluoro-3-(1-phenylethylamino)hex-2-enoate

ethyl (Z)-4,4,5,5,6,6,6-heptafluoro-3-(1-phenylethylamino)hex-2-enoate (PubChem CID 134870477) has the molecular formula C16H16F7NO2 and a molecular weight of 387.30 g/mol. Its IUPAC name is ethyl (Z)-4,4,5,5,6,6,6-heptafluoro-3-(1-phenylethylamino)hex-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-4,4,5,5,6,6,6-heptafluoro-3-(1-phenylethylamino)hex-2-enoate
PubChem CID134870477
Molecular FormulaC16H16F7NO2
Molecular Weight387.30 g/mol
Exact Mass387.11
IUPAC Nameethyl (Z)-4,4,5,5,6,6,6-heptafluoro-3-(1-phenylethylamino)hex-2-enoate
SMILESCCOC(=O)/C=C(\NC(C)c1ccccc1)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C16H16F7NO2/c1-3-26-13(25)9-12(14(17,18)15(19,20)16(21,22)23)24-10(2)11-7-5-4-6-8-11/h4-10,24H,3H2,1-2H3/b12-9-
InChIKeyANTCUQULGUGVFD-XFXZXTDPSA-N
XLogP4.62
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.30
LogP ≤ 54.62
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'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-4,4,5,5,6,6,6-heptafluoro-3-(1-phenylethylamino)hex-2-enoate?
The IUPAC name of ethyl (Z)-4,4,5,5,6,6,6-heptafluoro-3-(1-phenylethylamino)hex-2-enoate (CID 134870477) is ethyl (Z)-4,4,5,5,6,6,6-heptafluoro-3-(1-phenylethylamino)hex-2-enoate.
What is the SMILES notation for ethyl (Z)-4,4,5,5,6,6,6-heptafluoro-3-(1-phenylethylamino)hex-2-enoate?
The canonical SMILES for ethyl (Z)-4,4,5,5,6,6,6-heptafluoro-3-(1-phenylethylamino)hex-2-enoate is CCOC(=O)/C=C(\NC(C)c1ccccc1)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of ethyl (Z)-4,4,5,5,6,6,6-heptafluoro-3-(1-phenylethylamino)hex-2-enoate?
The InChIKey is ANTCUQULGUGVFD-XFXZXTDPSA-N. The full InChI is InChI=1S/C16H16F7NO2/c1-3-26-13(25)9-12(14(17,18)15(19,20)16(21,22)23)24-10(2)11-7-5-4-6-8-11/h4-10,24H,3H2,1-2H3/b12-9-.
What are the key properties of ethyl (Z)-4,4,5,5,6,6,6-heptafluoro-3-(1-phenylethylamino)hex-2-enoate?
ethyl (Z)-4,4,5,5,6,6,6-heptafluoro-3-(1-phenylethylamino)hex-2-enoate has a molecular weight of 387.30 g/mol, XLogP of 4.62, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-4,4,5,5,6,6,6-heptafluoro-3-(1-phenylethylamino)hex-2-enoate is sourced from PubChem (CID 134870477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).