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

C16H12F5NO2 — CID 10893331

IUPAC(E)-3-ethoxy-4,4,5,5,5-pentafluoro-2-(1-hydroxy-3-phenylprop-2-ynyl)pent-2-enenitrile
SMILESCCO/C(=C(\C#N)C(O)C#Cc1ccccc1)C(F)(F)C(F)(F)F
InChIInChI=1S/C16H12F5NO2/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/h3-7,13,23H,2H2,1H3/b14-12+
InChIKeyVECIDFIEDWYKLA-WYMLVPIESA-N
MW345.27 g/mol
LogP3.41
Rot. Bonds4

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

(E)-3-ethoxy-4,4,5,5,5-pentafluoro-2-(1-hydroxy-3-phenylprop-2-ynyl)pent-2-enenitrile (PubChem CID 10893331) has the molecular formula C16H12F5NO2 and a molecular weight of 345.27 g/mol. Its IUPAC name is (E)-3-ethoxy-4,4,5,5,5-pentafluoro-2-(1-hydroxy-3-phenylprop-2-ynyl)pent-2-enenitrile.

Molecular Properties

Compound Name(E)-3-ethoxy-4,4,5,5,5-pentafluoro-2-(1-hydroxy-3-phenylprop-2-ynyl)pent-2-enenitrile
PubChem CID10893331
Molecular FormulaC16H12F5NO2
Molecular Weight345.27 g/mol
Exact Mass345.08
IUPAC Name(E)-3-ethoxy-4,4,5,5,5-pentafluoro-2-(1-hydroxy-3-phenylprop-2-ynyl)pent-2-enenitrile
SMILESCCO/C(=C(\C#N)C(O)C#Cc1ccccc1)C(F)(F)C(F)(F)F
InChIInChI=1S/C16H12F5NO2/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/h3-7,13,23H,2H2,1H3/b14-12+
InChIKeyVECIDFIEDWYKLA-WYMLVPIESA-N
XLogP3.41
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.27
LogP ≤ 53.41
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'}, {'alert_name': 'triple_bond', '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)-5-ethoxy-6,6,6-trifluoro-1-phenylhex-4-en-1-yn-3-ol
CID 10492249
(E)-3-ethoxy-4,4,5,5,5-pentafluoro-2-[(E)-1-hydroxy-3-phenylprop-2-enyl]pent-2-enenitrile
CID 11100094
4-[(E)-4-phenyl-2-(2,2,2-trifluoro-1-hydroxyethyl)but-1-en-3-ynyl]benzonitrile
CID 17755701
(E)-2,2-difluoro-3-hydroxy-5-phenylpent-4-enenitrile
CID 62706950
3-Hydroxy-2-methylidene-5-phenylpent-4-ynenitrile
CID 11171363
(2Z)-2-(ethoxymethylidene)-3-hydroxy-5-phenylpent-4-ynenitrile
CID 11831153
2-(Ethoxymethylidene)-3-hydroxy-5-phenylpent-4-ynenitrile
CID 57360707

Frequently Asked Questions

What is the IUPAC name of (E)-3-ethoxy-4,4,5,5,5-pentafluoro-2-(1-hydroxy-3-phenylprop-2-ynyl)pent-2-enenitrile?
The IUPAC name of (E)-3-ethoxy-4,4,5,5,5-pentafluoro-2-(1-hydroxy-3-phenylprop-2-ynyl)pent-2-enenitrile (CID 10893331) is (E)-3-ethoxy-4,4,5,5,5-pentafluoro-2-(1-hydroxy-3-phenylprop-2-ynyl)pent-2-enenitrile.
What is the SMILES notation for (E)-3-ethoxy-4,4,5,5,5-pentafluoro-2-(1-hydroxy-3-phenylprop-2-ynyl)pent-2-enenitrile?
The canonical SMILES for (E)-3-ethoxy-4,4,5,5,5-pentafluoro-2-(1-hydroxy-3-phenylprop-2-ynyl)pent-2-enenitrile is CCO/C(=C(\C#N)C(O)C#Cc1ccccc1)C(F)(F)C(F)(F)F.
What is the InChIKey of (E)-3-ethoxy-4,4,5,5,5-pentafluoro-2-(1-hydroxy-3-phenylprop-2-ynyl)pent-2-enenitrile?
The InChIKey is VECIDFIEDWYKLA-WYMLVPIESA-N. The full InChI is InChI=1S/C16H12F5NO2/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/h3-7,13,23H,2H2,1H3/b14-12+.
What are the key properties of (E)-3-ethoxy-4,4,5,5,5-pentafluoro-2-(1-hydroxy-3-phenylprop-2-ynyl)pent-2-enenitrile?
(E)-3-ethoxy-4,4,5,5,5-pentafluoro-2-(1-hydroxy-3-phenylprop-2-ynyl)pent-2-enenitrile has a molecular weight of 345.27 g/mol, XLogP of 3.41, 4 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-(1-hydroxy-3-phenylprop-2-ynyl)pent-2-enenitrile is sourced from PubChem (CID 10893331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).