(E)-4,4,4-trifluoro-N-(4-hydroxy-4-methoxybutan-2-yl)-3-methylbut-2-enamide

C10H16F3NO3 — CID 130270495

IUPAC(E)-4,4,4-trifluoro-N-(4-hydroxy-4-methoxybutan-2-yl)-3-methylbut-2-enamide
SMILESCOC(O)CC(C)NC(=O)/C=C(\C)C(F)(F)F
InChIInChI=1S/C10H16F3NO3/c1-6(10(11,12)13)4-8(15)14-7(2)5-9(16)17-3/h4,7,9,16H,5H2,1-3H3,(H,14,15)/b6-4+
InChIKeyWGKMLSWHJYWRJU-GQCTYLIASA-N
MW255.24 g/mol
LogP1.35
Rot. Bonds5

About (E)-4,4,4-trifluoro-N-(4-hydroxy-4-methoxybutan-2-yl)-3-methylbut-2-enamide

(E)-4,4,4-trifluoro-N-(4-hydroxy-4-methoxybutan-2-yl)-3-methylbut-2-enamide (PubChem CID 130270495) has the molecular formula C10H16F3NO3 and a molecular weight of 255.24 g/mol. Its IUPAC name is (E)-4,4,4-trifluoro-N-(4-hydroxy-4-methoxybutan-2-yl)-3-methylbut-2-enamide.

Molecular Properties

Compound Name(E)-4,4,4-trifluoro-N-(4-hydroxy-4-methoxybutan-2-yl)-3-methylbut-2-enamide
PubChem CID130270495
Molecular FormulaC10H16F3NO3
Molecular Weight255.24 g/mol
Exact Mass255.11
IUPAC Name(E)-4,4,4-trifluoro-N-(4-hydroxy-4-methoxybutan-2-yl)-3-methylbut-2-enamide
SMILESCOC(O)CC(C)NC(=O)/C=C(\C)C(F)(F)F
InChIInChI=1S/C10H16F3NO3/c1-6(10(11,12)13)4-8(15)14-7(2)5-9(16)17-3/h4,7,9,16H,5H2,1-3H3,(H,14,15)/b6-4+
InChIKeyWGKMLSWHJYWRJU-GQCTYLIASA-N
XLogP1.35
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.24
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-4,4,4-trifluoro-N-(4-hydroxy-4-methoxybutan-2-yl)-3-methylbut-2-enamide?
The IUPAC name of (E)-4,4,4-trifluoro-N-(4-hydroxy-4-methoxybutan-2-yl)-3-methylbut-2-enamide (CID 130270495) is (E)-4,4,4-trifluoro-N-(4-hydroxy-4-methoxybutan-2-yl)-3-methylbut-2-enamide.
What is the SMILES notation for (E)-4,4,4-trifluoro-N-(4-hydroxy-4-methoxybutan-2-yl)-3-methylbut-2-enamide?
The canonical SMILES for (E)-4,4,4-trifluoro-N-(4-hydroxy-4-methoxybutan-2-yl)-3-methylbut-2-enamide is COC(O)CC(C)NC(=O)/C=C(\C)C(F)(F)F.
What is the InChIKey of (E)-4,4,4-trifluoro-N-(4-hydroxy-4-methoxybutan-2-yl)-3-methylbut-2-enamide?
The InChIKey is WGKMLSWHJYWRJU-GQCTYLIASA-N. The full InChI is InChI=1S/C10H16F3NO3/c1-6(10(11,12)13)4-8(15)14-7(2)5-9(16)17-3/h4,7,9,16H,5H2,1-3H3,(H,14,15)/b6-4+.
What are the key properties of (E)-4,4,4-trifluoro-N-(4-hydroxy-4-methoxybutan-2-yl)-3-methylbut-2-enamide?
(E)-4,4,4-trifluoro-N-(4-hydroxy-4-methoxybutan-2-yl)-3-methylbut-2-enamide has a molecular weight of 255.24 g/mol, XLogP of 1.35, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4,4,4-trifluoro-N-(4-hydroxy-4-methoxybutan-2-yl)-3-methylbut-2-enamide is sourced from PubChem (CID 130270495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).