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

C17H18F7NO2 — CID 134870580

IUPACpropan-2-yl (Z)-4,4,5,5,6,6,6-heptafluoro-3-(1-phenylethylamino)hex-2-enoate
SMILESCC(C)OC(=O)/C=C(\NC(C)c1ccccc1)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C17H18F7NO2/c1-10(2)27-14(26)9-13(15(18,19)16(20,21)17(22,23)24)25-11(3)12-7-5-4-6-8-12/h4-11,25H,1-3H3/b13-9-
InChIKeyXCWUYDOEEPADSW-LCYFTJDESA-N
MW401.32 g/mol
LogP5.01
Rot. Bonds7

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

propan-2-yl (Z)-4,4,5,5,6,6,6-heptafluoro-3-(1-phenylethylamino)hex-2-enoate (PubChem CID 134870580) has the molecular formula C17H18F7NO2 and a molecular weight of 401.32 g/mol. Its IUPAC name is propan-2-yl (Z)-4,4,5,5,6,6,6-heptafluoro-3-(1-phenylethylamino)hex-2-enoate.

Molecular Properties

Compound Namepropan-2-yl (Z)-4,4,5,5,6,6,6-heptafluoro-3-(1-phenylethylamino)hex-2-enoate
PubChem CID134870580
Molecular FormulaC17H18F7NO2
Molecular Weight401.32 g/mol
Exact Mass401.12
IUPAC Namepropan-2-yl (Z)-4,4,5,5,6,6,6-heptafluoro-3-(1-phenylethylamino)hex-2-enoate
SMILESCC(C)OC(=O)/C=C(\NC(C)c1ccccc1)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C17H18F7NO2/c1-10(2)27-14(26)9-13(15(18,19)16(20,21)17(22,23)24)25-11(3)12-7-5-4-6-8-12/h4-11,25H,1-3H3/b13-9-
InChIKeyXCWUYDOEEPADSW-LCYFTJDESA-N
XLogP5.01
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.32
LogP ≤ 55.01
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 propan-2-yl (Z)-4,4,5,5,6,6,6-heptafluoro-3-(1-phenylethylamino)hex-2-enoate?
The IUPAC name of propan-2-yl (Z)-4,4,5,5,6,6,6-heptafluoro-3-(1-phenylethylamino)hex-2-enoate (CID 134870580) is propan-2-yl (Z)-4,4,5,5,6,6,6-heptafluoro-3-(1-phenylethylamino)hex-2-enoate.
What is the SMILES notation for propan-2-yl (Z)-4,4,5,5,6,6,6-heptafluoro-3-(1-phenylethylamino)hex-2-enoate?
The canonical SMILES for propan-2-yl (Z)-4,4,5,5,6,6,6-heptafluoro-3-(1-phenylethylamino)hex-2-enoate is CC(C)OC(=O)/C=C(\NC(C)c1ccccc1)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of propan-2-yl (Z)-4,4,5,5,6,6,6-heptafluoro-3-(1-phenylethylamino)hex-2-enoate?
The InChIKey is XCWUYDOEEPADSW-LCYFTJDESA-N. The full InChI is InChI=1S/C17H18F7NO2/c1-10(2)27-14(26)9-13(15(18,19)16(20,21)17(22,23)24)25-11(3)12-7-5-4-6-8-12/h4-11,25H,1-3H3/b13-9-.
What are the key properties of propan-2-yl (Z)-4,4,5,5,6,6,6-heptafluoro-3-(1-phenylethylamino)hex-2-enoate?
propan-2-yl (Z)-4,4,5,5,6,6,6-heptafluoro-3-(1-phenylethylamino)hex-2-enoate has a molecular weight of 401.32 g/mol, XLogP of 5.01, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (Z)-4,4,5,5,6,6,6-heptafluoro-3-(1-phenylethylamino)hex-2-enoate is sourced from PubChem (CID 134870580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).