ethane;2-phenylethyl (E)-4,4,4-trifluoro-3-hydroxy-2-isocyanobut-2-enoate

C15H16F3NO3 — CID 90945138

IUPACethane;2-phenylethyl (E)-4,4,4-trifluoro-3-hydroxy-2-isocyanobut-2-enoate
SMILESCC.[C-]#[N+]/C(C(=O)OCCc1ccccc1)=C(/O)C(F)(F)F
InChIInChI=1S/C13H10F3NO3.C2H6/c1-17-10(11(18)13(14,15)16)12(19)20-8-7-9-5-3-2-4-6-9;1-2/h2-6,18H,7-8H2;1-2H3/b11-10+;
InChIKeyQTNZZXDZGOJUSI-ASTDGNLGSA-N
MW315.29 g/mol
LogP4.05
Rot. Bonds4

About ethane;2-phenylethyl (E)-4,4,4-trifluoro-3-hydroxy-2-isocyanobut-2-enoate

ethane;2-phenylethyl (E)-4,4,4-trifluoro-3-hydroxy-2-isocyanobut-2-enoate (PubChem CID 90945138) has the molecular formula C15H16F3NO3 and a molecular weight of 315.29 g/mol. Its IUPAC name is ethane;2-phenylethyl (E)-4,4,4-trifluoro-3-hydroxy-2-isocyanobut-2-enoate.

Molecular Properties

Compound Nameethane;2-phenylethyl (E)-4,4,4-trifluoro-3-hydroxy-2-isocyanobut-2-enoate
PubChem CID90945138
Molecular FormulaC15H16F3NO3
Molecular Weight315.29 g/mol
Exact Mass315.11
IUPAC Nameethane;2-phenylethyl (E)-4,4,4-trifluoro-3-hydroxy-2-isocyanobut-2-enoate
SMILESCC.[C-]#[N+]/C(C(=O)OCCc1ccccc1)=C(/O)C(F)(F)F
InChIInChI=1S/C13H10F3NO3.C2H6/c1-17-10(11(18)13(14,15)16)12(19)20-8-7-9-5-3-2-4-6-9;1-2/h2-6,18H,7-8H2;1-2H3/b11-10+;
InChIKeyQTNZZXDZGOJUSI-ASTDGNLGSA-N
XLogP4.05
TPSA50.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.29
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;2-phenylethyl (E)-4,4,4-trifluoro-3-hydroxy-2-isocyanobut-2-enoate?
The IUPAC name of ethane;2-phenylethyl (E)-4,4,4-trifluoro-3-hydroxy-2-isocyanobut-2-enoate (CID 90945138) is ethane;2-phenylethyl (E)-4,4,4-trifluoro-3-hydroxy-2-isocyanobut-2-enoate.
What is the SMILES notation for ethane;2-phenylethyl (E)-4,4,4-trifluoro-3-hydroxy-2-isocyanobut-2-enoate?
The canonical SMILES for ethane;2-phenylethyl (E)-4,4,4-trifluoro-3-hydroxy-2-isocyanobut-2-enoate is CC.[C-]#[N+]/C(C(=O)OCCc1ccccc1)=C(/O)C(F)(F)F.
What is the InChIKey of ethane;2-phenylethyl (E)-4,4,4-trifluoro-3-hydroxy-2-isocyanobut-2-enoate?
The InChIKey is QTNZZXDZGOJUSI-ASTDGNLGSA-N. The full InChI is InChI=1S/C13H10F3NO3.C2H6/c1-17-10(11(18)13(14,15)16)12(19)20-8-7-9-5-3-2-4-6-9;1-2/h2-6,18H,7-8H2;1-2H3/b11-10+;.
What are the key properties of ethane;2-phenylethyl (E)-4,4,4-trifluoro-3-hydroxy-2-isocyanobut-2-enoate?
ethane;2-phenylethyl (E)-4,4,4-trifluoro-3-hydroxy-2-isocyanobut-2-enoate has a molecular weight of 315.29 g/mol, XLogP of 4.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-phenylethyl (E)-4,4,4-trifluoro-3-hydroxy-2-isocyanobut-2-enoate is sourced from PubChem (CID 90945138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).