(E)-2-cyano-3-hydroxy-N-[3-(trifluoromethyl)phenoxy]but-2-enamide

C12H9F3N2O3 — CID 87589042

IUPAC(E)-2-cyano-3-hydroxy-N-[3-(trifluoromethyl)phenoxy]but-2-enamide
SMILESC/C(O)=C(/C#N)C(=O)NOc1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H9F3N2O3/c1-7(18)10(6-16)11(19)17-20-9-4-2-3-8(5-9)12(13,14)15/h2-5,18H,1H3,(H,17,19)/b10-7+
InChIKeyQMNXLDVMCYLLDQ-JXMROGBWSA-N
MW286.21 g/mol
LogP2.47
Rot. Bonds3

About (E)-2-cyano-3-hydroxy-N-[3-(trifluoromethyl)phenoxy]but-2-enamide

(E)-2-cyano-3-hydroxy-N-[3-(trifluoromethyl)phenoxy]but-2-enamide (PubChem CID 87589042) has the molecular formula C12H9F3N2O3 and a molecular weight of 286.21 g/mol. Its IUPAC name is (E)-2-cyano-3-hydroxy-N-[3-(trifluoromethyl)phenoxy]but-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-hydroxy-N-[3-(trifluoromethyl)phenoxy]but-2-enamide
PubChem CID87589042
Molecular FormulaC12H9F3N2O3
Molecular Weight286.21 g/mol
Exact Mass286.06
IUPAC Name(E)-2-cyano-3-hydroxy-N-[3-(trifluoromethyl)phenoxy]but-2-enamide
SMILESC/C(O)=C(/C#N)C(=O)NOc1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H9F3N2O3/c1-7(18)10(6-16)11(19)17-20-9-4-2-3-8(5-9)12(13,14)15/h2-5,18H,1H3,(H,17,19)/b10-7+
InChIKeyQMNXLDVMCYLLDQ-JXMROGBWSA-N
XLogP2.47
TPSA82.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.21
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-2-cyano-3-hydroxy-4-methyl-N-[4-(trifluoromethyl)phenoxy]pent-2-enamide
CID 87590365
(Z)-2-cyano-3-hydroxy-N-[4-(trifluoromethyl)phenyl]but-2-enamide
CID 54684141
(E)-2-cyano-3-hydroxy-3-(2,2,3,3-tetramethylcyclopropyl)-N-[4-(trifluoromethyl)phenoxy]prop-2-enamide
CID 87588866
(Z)-2-cyano-3-hydroxy-N-[4-(trifluoromethyl)phenyl]but-2-enamide;ethane
CID 143933354
2-cyano-3-hydroxy-4-methyl-N-[3-(trifluoromethyl)phenyl]penta-2,4-dienamide
CID 152757522
ethyl 3-[3-(trifluoromethyl)phenoxy]benzoate
CID 133056470
N-[3-(trifluoromethyl)phenoxy]-1H-pyrazole-4-carboxamide
CID 150023911
[3-(trifluoromethyl)phenyl] carbamate
CID 56614861
1-[3-(trifluoromethyl)phenoxy]propan-2-one
CID 14574936
(3R)-3-[3-(trifluoromethyl)phenoxy]butan-2-one
CID 6934258
2-[3-(trifluoromethyl)phenoxy]propanamide
CID 57207149
[3-(trifluoromethyl)phenyl] 2-methylprop-2-enoate
CID 72524575

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-hydroxy-N-[3-(trifluoromethyl)phenoxy]but-2-enamide?
The IUPAC name of (E)-2-cyano-3-hydroxy-N-[3-(trifluoromethyl)phenoxy]but-2-enamide (CID 87589042) is (E)-2-cyano-3-hydroxy-N-[3-(trifluoromethyl)phenoxy]but-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-hydroxy-N-[3-(trifluoromethyl)phenoxy]but-2-enamide?
The canonical SMILES for (E)-2-cyano-3-hydroxy-N-[3-(trifluoromethyl)phenoxy]but-2-enamide is C/C(O)=C(/C#N)C(=O)NOc1cccc(C(F)(F)F)c1.
What is the InChIKey of (E)-2-cyano-3-hydroxy-N-[3-(trifluoromethyl)phenoxy]but-2-enamide?
The InChIKey is QMNXLDVMCYLLDQ-JXMROGBWSA-N. The full InChI is InChI=1S/C12H9F3N2O3/c1-7(18)10(6-16)11(19)17-20-9-4-2-3-8(5-9)12(13,14)15/h2-5,18H,1H3,(H,17,19)/b10-7+.
What are the key properties of (E)-2-cyano-3-hydroxy-N-[3-(trifluoromethyl)phenoxy]but-2-enamide?
(E)-2-cyano-3-hydroxy-N-[3-(trifluoromethyl)phenoxy]but-2-enamide has a molecular weight of 286.21 g/mol, XLogP of 2.47, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-hydroxy-N-[3-(trifluoromethyl)phenoxy]but-2-enamide is sourced from PubChem (CID 87589042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).