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

C9H14F3NO3 — CID 130270799

IUPAC(E)-4,4,4-trifluoro-N-(3-hydroxy-3-methoxypropyl)-3-methylbut-2-enamide
SMILESCOC(O)CCNC(=O)/C=C(\C)C(F)(F)F
InChIInChI=1S/C9H14F3NO3/c1-6(9(10,11)12)5-7(14)13-4-3-8(15)16-2/h5,8,15H,3-4H2,1-2H3,(H,13,14)/b6-5+
InChIKeyIYENYFZDXCTSAR-AATRIKPKSA-N
MW241.21 g/mol
LogP0.97
Rot. Bonds5

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

(E)-4,4,4-trifluoro-N-(3-hydroxy-3-methoxypropyl)-3-methylbut-2-enamide (PubChem CID 130270799) has the molecular formula C9H14F3NO3 and a molecular weight of 241.21 g/mol. Its IUPAC name is (E)-4,4,4-trifluoro-N-(3-hydroxy-3-methoxypropyl)-3-methylbut-2-enamide.

Molecular Properties

Compound Name(E)-4,4,4-trifluoro-N-(3-hydroxy-3-methoxypropyl)-3-methylbut-2-enamide
PubChem CID130270799
Molecular FormulaC9H14F3NO3
Molecular Weight241.21 g/mol
Exact Mass241.09
IUPAC Name(E)-4,4,4-trifluoro-N-(3-hydroxy-3-methoxypropyl)-3-methylbut-2-enamide
SMILESCOC(O)CCNC(=O)/C=C(\C)C(F)(F)F
InChIInChI=1S/C9H14F3NO3/c1-6(9(10,11)12)5-7(14)13-4-3-8(15)16-2/h5,8,15H,3-4H2,1-2H3,(H,13,14)/b6-5+
InChIKeyIYENYFZDXCTSAR-AATRIKPKSA-N
XLogP0.97
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.21
LogP ≤ 50.97
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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Related Compounds

CID 123178289
CID 123178289
CID 130270475
CID 130270475
CID 130270495
CID 130270495
CID 104857212
CID 104857212
CID 156294052
CID 156294052
CID 43417830
CID 43417830

Frequently Asked Questions

What is the IUPAC name of (E)-4,4,4-trifluoro-N-(3-hydroxy-3-methoxypropyl)-3-methylbut-2-enamide?
The IUPAC name of (E)-4,4,4-trifluoro-N-(3-hydroxy-3-methoxypropyl)-3-methylbut-2-enamide (CID 130270799) is (E)-4,4,4-trifluoro-N-(3-hydroxy-3-methoxypropyl)-3-methylbut-2-enamide.
What is the SMILES notation for (E)-4,4,4-trifluoro-N-(3-hydroxy-3-methoxypropyl)-3-methylbut-2-enamide?
The canonical SMILES for (E)-4,4,4-trifluoro-N-(3-hydroxy-3-methoxypropyl)-3-methylbut-2-enamide is COC(O)CCNC(=O)/C=C(\C)C(F)(F)F.
What is the InChIKey of (E)-4,4,4-trifluoro-N-(3-hydroxy-3-methoxypropyl)-3-methylbut-2-enamide?
The InChIKey is IYENYFZDXCTSAR-AATRIKPKSA-N. The full InChI is InChI=1S/C9H14F3NO3/c1-6(9(10,11)12)5-7(14)13-4-3-8(15)16-2/h5,8,15H,3-4H2,1-2H3,(H,13,14)/b6-5+.
What are the key properties of (E)-4,4,4-trifluoro-N-(3-hydroxy-3-methoxypropyl)-3-methylbut-2-enamide?
(E)-4,4,4-trifluoro-N-(3-hydroxy-3-methoxypropyl)-3-methylbut-2-enamide has a molecular weight of 241.21 g/mol, XLogP of 0.97, 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-(3-hydroxy-3-methoxypropyl)-3-methylbut-2-enamide is sourced from PubChem (CID 130270799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).