(E)-4,4,4-trifluoro-N-(1-hydroxy-1-methoxy-4-methylpentan-3-yl)-3-methylbut-2-enamide

C12H20F3NO3 — CID 130270475

IUPAC(E)-4,4,4-trifluoro-N-(1-hydroxy-1-methoxy-4-methylpentan-3-yl)-3-methylbut-2-enamide
SMILESCOC(O)CC(NC(=O)/C=C(\C)C(F)(F)F)C(C)C
InChIInChI=1S/C12H20F3NO3/c1-7(2)9(6-11(18)19-4)16-10(17)5-8(3)12(13,14)15/h5,7,9,11,18H,6H2,1-4H3,(H,16,17)/b8-5+
InChIKeyXNACDPBEHLAWPN-VMPITWQZSA-N
MW283.29 g/mol
LogP1.99
Rot. Bonds6

About (E)-4,4,4-trifluoro-N-(1-hydroxy-1-methoxy-4-methylpentan-3-yl)-3-methylbut-2-enamide

(E)-4,4,4-trifluoro-N-(1-hydroxy-1-methoxy-4-methylpentan-3-yl)-3-methylbut-2-enamide (PubChem CID 130270475) has the molecular formula C12H20F3NO3 and a molecular weight of 283.29 g/mol. Its IUPAC name is (E)-4,4,4-trifluoro-N-(1-hydroxy-1-methoxy-4-methylpentan-3-yl)-3-methylbut-2-enamide.

Molecular Properties

Compound Name(E)-4,4,4-trifluoro-N-(1-hydroxy-1-methoxy-4-methylpentan-3-yl)-3-methylbut-2-enamide
PubChem CID130270475
Molecular FormulaC12H20F3NO3
Molecular Weight283.29 g/mol
Exact Mass283.14
IUPAC Name(E)-4,4,4-trifluoro-N-(1-hydroxy-1-methoxy-4-methylpentan-3-yl)-3-methylbut-2-enamide
SMILESCOC(O)CC(NC(=O)/C=C(\C)C(F)(F)F)C(C)C
InChIInChI=1S/C12H20F3NO3/c1-7(2)9(6-11(18)19-4)16-10(17)5-8(3)12(13,14)15/h5,7,9,11,18H,6H2,1-4H3,(H,16,17)/b8-5+
InChIKeyXNACDPBEHLAWPN-VMPITWQZSA-N
XLogP1.99
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.29
LogP ≤ 51.99
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-(1-hydroxy-1-methoxy-4-methylpentan-3-yl)-3-methylbut-2-enamide?
The IUPAC name of (E)-4,4,4-trifluoro-N-(1-hydroxy-1-methoxy-4-methylpentan-3-yl)-3-methylbut-2-enamide (CID 130270475) is (E)-4,4,4-trifluoro-N-(1-hydroxy-1-methoxy-4-methylpentan-3-yl)-3-methylbut-2-enamide.
What is the SMILES notation for (E)-4,4,4-trifluoro-N-(1-hydroxy-1-methoxy-4-methylpentan-3-yl)-3-methylbut-2-enamide?
The canonical SMILES for (E)-4,4,4-trifluoro-N-(1-hydroxy-1-methoxy-4-methylpentan-3-yl)-3-methylbut-2-enamide is COC(O)CC(NC(=O)/C=C(\C)C(F)(F)F)C(C)C.
What is the InChIKey of (E)-4,4,4-trifluoro-N-(1-hydroxy-1-methoxy-4-methylpentan-3-yl)-3-methylbut-2-enamide?
The InChIKey is XNACDPBEHLAWPN-VMPITWQZSA-N. The full InChI is InChI=1S/C12H20F3NO3/c1-7(2)9(6-11(18)19-4)16-10(17)5-8(3)12(13,14)15/h5,7,9,11,18H,6H2,1-4H3,(H,16,17)/b8-5+.
What are the key properties of (E)-4,4,4-trifluoro-N-(1-hydroxy-1-methoxy-4-methylpentan-3-yl)-3-methylbut-2-enamide?
(E)-4,4,4-trifluoro-N-(1-hydroxy-1-methoxy-4-methylpentan-3-yl)-3-methylbut-2-enamide has a molecular weight of 283.29 g/mol, XLogP of 1.99, 6 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-(1-hydroxy-1-methoxy-4-methylpentan-3-yl)-3-methylbut-2-enamide is sourced from PubChem (CID 130270475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).