(E)-2-cyano-3-hydroxy-4-methyl-N-[4-(trifluoromethyl)phenoxy]pent-2-enamide

C14H13F3N2O3 — CID 87590365

IUPAC(E)-2-cyano-3-hydroxy-4-methyl-N-[4-(trifluoromethyl)phenoxy]pent-2-enamide
SMILESCC(C)/C(O)=C(/C#N)C(=O)NOc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H13F3N2O3/c1-8(2)12(20)11(7-18)13(21)19-22-10-5-3-9(4-6-10)14(15,16)17/h3-6,8,20H,1-2H3,(H,19,21)/b12-11+
InChIKeyFJTCUQDZDKTYQN-VAWYXSNFSA-N
MW314.26 g/mol
LogP3.11
Rot. Bonds4

About (E)-2-cyano-3-hydroxy-4-methyl-N-[4-(trifluoromethyl)phenoxy]pent-2-enamide

(E)-2-cyano-3-hydroxy-4-methyl-N-[4-(trifluoromethyl)phenoxy]pent-2-enamide (PubChem CID 87590365) has the molecular formula C14H13F3N2O3 and a molecular weight of 314.26 g/mol. Its IUPAC name is (E)-2-cyano-3-hydroxy-4-methyl-N-[4-(trifluoromethyl)phenoxy]pent-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-hydroxy-4-methyl-N-[4-(trifluoromethyl)phenoxy]pent-2-enamide
PubChem CID87590365
Molecular FormulaC14H13F3N2O3
Molecular Weight314.26 g/mol
Exact Mass314.09
IUPAC Name(E)-2-cyano-3-hydroxy-4-methyl-N-[4-(trifluoromethyl)phenoxy]pent-2-enamide
SMILESCC(C)/C(O)=C(/C#N)C(=O)NOc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H13F3N2O3/c1-8(2)12(20)11(7-18)13(21)19-22-10-5-3-9(4-6-10)14(15,16)17/h3-6,8,20H,1-2H3,(H,19,21)/b12-11+
InChIKeyFJTCUQDZDKTYQN-VAWYXSNFSA-N
XLogP3.11
TPSA82.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.26
LogP ≤ 53.11
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-3-(2,2,3,3-tetramethylcyclopropyl)-N-[4-(trifluoromethyl)phenoxy]prop-2-enamide
CID 87588866
(E)-2-cyano-3-hydroxy-N-[3-(trifluoromethyl)phenoxy]but-2-enamide
CID 87589042
N-[4-(trifluoromethyl)phenoxy]acetamide
CID 162546353
(Z)-2-cyano-3-hydroxy-N-[4-(trifluoromethyl)phenyl]but-2-enamide
CID 54684141
(Z)-2-cyano-3-hydroxy-N-[4-(trifluoromethyl)phenyl]but-2-enamide;ethane
CID 143933354
ethyl 2-cyano-4,4,4-trifluoro-3-[4-(trifluoromethyl)phenyl]but-2-enoate
CID 140766671
(Z)-2-cyano-3-hydroxy-4-pentyl-N-[4-(trifluoromethyl)phenyl]non-2-enamide
CID 67839983
2-cyano-3-hydroxy-4-pentyl-N-[4-(trifluoromethyl)phenyl]non-2-enamide
CID 67839989
ethyl (E)-2-cyano-3-[[(1S)-1-phenylethyl]amino]-3-[4-(trifluoromethyl)anilino]prop-2-enoate
CID 11553167
ethyl (E)-2-cyano-3-[[(1R)-1-phenylethyl]amino]-3-[4-(trifluoromethyl)anilino]prop-2-enoate
CID 11582161
N-(2-cyano-3-methylbutan-2-yl)-2-[4-(trifluoromethyl)phenoxy]acetamide
CID 4828464
(Z)-2-cyano-3-hydroxy-N,3-bis[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 54689640

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-hydroxy-4-methyl-N-[4-(trifluoromethyl)phenoxy]pent-2-enamide?
The IUPAC name of (E)-2-cyano-3-hydroxy-4-methyl-N-[4-(trifluoromethyl)phenoxy]pent-2-enamide (CID 87590365) is (E)-2-cyano-3-hydroxy-4-methyl-N-[4-(trifluoromethyl)phenoxy]pent-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-hydroxy-4-methyl-N-[4-(trifluoromethyl)phenoxy]pent-2-enamide?
The canonical SMILES for (E)-2-cyano-3-hydroxy-4-methyl-N-[4-(trifluoromethyl)phenoxy]pent-2-enamide is CC(C)/C(O)=C(/C#N)C(=O)NOc1ccc(C(F)(F)F)cc1.
What is the InChIKey of (E)-2-cyano-3-hydroxy-4-methyl-N-[4-(trifluoromethyl)phenoxy]pent-2-enamide?
The InChIKey is FJTCUQDZDKTYQN-VAWYXSNFSA-N. The full InChI is InChI=1S/C14H13F3N2O3/c1-8(2)12(20)11(7-18)13(21)19-22-10-5-3-9(4-6-10)14(15,16)17/h3-6,8,20H,1-2H3,(H,19,21)/b12-11+.
What are the key properties of (E)-2-cyano-3-hydroxy-4-methyl-N-[4-(trifluoromethyl)phenoxy]pent-2-enamide?
(E)-2-cyano-3-hydroxy-4-methyl-N-[4-(trifluoromethyl)phenoxy]pent-2-enamide has a molecular weight of 314.26 g/mol, XLogP of 3.11, 4 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-4-methyl-N-[4-(trifluoromethyl)phenoxy]pent-2-enamide is sourced from PubChem (CID 87590365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).