(E)-3-ethoxy-4,4,5,5,5-pentafluoro-2-[(E)-1-hydroxy-3-phenylprop-2-enyl]pent-2-enenitrile

C16H14F5NO2 — CID 11100094

IUPAC(E)-3-ethoxy-4,4,5,5,5-pentafluoro-2-[(E)-1-hydroxy-3-phenylprop-2-enyl]pent-2-enenitrile
SMILESCCO/C(=C(\C#N)C(O)/C=C/c1ccccc1)C(F)(F)C(F)(F)F
InChIInChI=1S/C16H14F5NO2/c1-2-24-14(15(17,18)16(19,20)21)12(10-22)13(23)9-8-11-6-4-3-5-7-11/h3-9,13,23H,2H2,1H3/b9-8+,14-12+
InChIKeyFKQIUGVELYDTHY-CHBKHGQFSA-N
MW347.28 g/mol
LogP4.07
Rot. Bonds6

About (E)-3-ethoxy-4,4,5,5,5-pentafluoro-2-[(E)-1-hydroxy-3-phenylprop-2-enyl]pent-2-enenitrile

(E)-3-ethoxy-4,4,5,5,5-pentafluoro-2-[(E)-1-hydroxy-3-phenylprop-2-enyl]pent-2-enenitrile (PubChem CID 11100094) has the molecular formula C16H14F5NO2 and a molecular weight of 347.28 g/mol. Its IUPAC name is (E)-3-ethoxy-4,4,5,5,5-pentafluoro-2-[(E)-1-hydroxy-3-phenylprop-2-enyl]pent-2-enenitrile.

Molecular Properties

Compound Name(E)-3-ethoxy-4,4,5,5,5-pentafluoro-2-[(E)-1-hydroxy-3-phenylprop-2-enyl]pent-2-enenitrile
PubChem CID11100094
Molecular FormulaC16H14F5NO2
Molecular Weight347.28 g/mol
Exact Mass347.09
IUPAC Name(E)-3-ethoxy-4,4,5,5,5-pentafluoro-2-[(E)-1-hydroxy-3-phenylprop-2-enyl]pent-2-enenitrile
SMILESCCO/C(=C(\C#N)C(O)/C=C/c1ccccc1)C(F)(F)C(F)(F)F
InChIInChI=1S/C16H14F5NO2/c1-2-24-14(15(17,18)16(19,20)21)12(10-22)13(23)9-8-11-6-4-3-5-7-11/h3-9,13,23H,2H2,1H3/b9-8+,14-12+
InChIKeyFKQIUGVELYDTHY-CHBKHGQFSA-N
XLogP4.07
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.28
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-ethoxy-4,4,5,5,5-pentafluoro-2-(1-hydroxy-3-phenylprop-2-ynyl)pent-2-enenitrile
CID 134933299
(Z)-3-ethoxy-4,4,5,5,5-pentafluoro-2-[(E)-1-hydroxy-3-phenylprop-2-enyl]pent-2-enenitrile
CID 134933298
(Z)-2-benzyl-3-ethoxy-4,4,4-trifluorobut-2-enenitrile
CID 135077759
(E,3R)-5-(4-fluorophenyl)-3-hydroxypent-4-enenitrile
CID 162416603
Benzylidene malonitrile
CID 53688616
(E)-2-(hydroxymethyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile
CID 10537270
(E)-4,4,5,5,5-pentafluoro-3-methoxy-2-phenylpent-2-enenitrile
CID 15613837
(3E)-2-hydroxy-3-[[3-(trifluoromethyl)phenyl]methylidene]butanedinitrile
CID 23369897
2-Hydroxy-3-[[3-(trifluoromethyl)phenyl]methylidene]butanedinitrile
CID 53687613
2-Fluorobenzylidenemalonitrile
CID 53905126
4,4,5,5,5-Pentafluoro-3-methoxy-2-phenylpent-2-enenitrile
CID 54556079
(2Z)-2-[(2-fluorophenyl)methylidene]-3-hydroxybutanedinitrile
CID 88380244

Frequently Asked Questions

What is the IUPAC name of (E)-3-ethoxy-4,4,5,5,5-pentafluoro-2-[(E)-1-hydroxy-3-phenylprop-2-enyl]pent-2-enenitrile?
The IUPAC name of (E)-3-ethoxy-4,4,5,5,5-pentafluoro-2-[(E)-1-hydroxy-3-phenylprop-2-enyl]pent-2-enenitrile (CID 11100094) is (E)-3-ethoxy-4,4,5,5,5-pentafluoro-2-[(E)-1-hydroxy-3-phenylprop-2-enyl]pent-2-enenitrile.
What is the SMILES notation for (E)-3-ethoxy-4,4,5,5,5-pentafluoro-2-[(E)-1-hydroxy-3-phenylprop-2-enyl]pent-2-enenitrile?
The canonical SMILES for (E)-3-ethoxy-4,4,5,5,5-pentafluoro-2-[(E)-1-hydroxy-3-phenylprop-2-enyl]pent-2-enenitrile is CCO/C(=C(\C#N)C(O)/C=C/c1ccccc1)C(F)(F)C(F)(F)F.
What is the InChIKey of (E)-3-ethoxy-4,4,5,5,5-pentafluoro-2-[(E)-1-hydroxy-3-phenylprop-2-enyl]pent-2-enenitrile?
The InChIKey is FKQIUGVELYDTHY-CHBKHGQFSA-N. The full InChI is InChI=1S/C16H14F5NO2/c1-2-24-14(15(17,18)16(19,20)21)12(10-22)13(23)9-8-11-6-4-3-5-7-11/h3-9,13,23H,2H2,1H3/b9-8+,14-12+.
What are the key properties of (E)-3-ethoxy-4,4,5,5,5-pentafluoro-2-[(E)-1-hydroxy-3-phenylprop-2-enyl]pent-2-enenitrile?
(E)-3-ethoxy-4,4,5,5,5-pentafluoro-2-[(E)-1-hydroxy-3-phenylprop-2-enyl]pent-2-enenitrile has a molecular weight of 347.28 g/mol, XLogP of 4.07, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-ethoxy-4,4,5,5,5-pentafluoro-2-[(E)-1-hydroxy-3-phenylprop-2-enyl]pent-2-enenitrile is sourced from PubChem (CID 11100094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).