N-[(E,2S)-4-(1,3-dioxolan-2-yl)but-3-en-2-yl]-2,2,2-trifluoroacetamide

C9H12F3NO3 — CID 101004551

IUPACN-[(E,2S)-4-(1,3-dioxolan-2-yl)but-3-en-2-yl]-2,2,2-trifluoroacetamide
SMILESC[C@@H](/C=C/C1OCCO1)NC(=O)C(F)(F)F
InChIInChI=1S/C9H12F3NO3/c1-6(13-8(14)9(10,11)12)2-3-7-15-4-5-16-7/h2-3,6-7H,4-5H2,1H3,(H,13,14)/b3-2+/t6-/m0/s1
InChIKeyVNAFFOUSVXTQHJ-SZKDQXIBSA-N
MW239.19 g/mol
LogP0.98
Rot. Bonds3

About N-[(E,2S)-4-(1,3-dioxolan-2-yl)but-3-en-2-yl]-2,2,2-trifluoroacetamide

N-[(E,2S)-4-(1,3-dioxolan-2-yl)but-3-en-2-yl]-2,2,2-trifluoroacetamide (PubChem CID 101004551) has the molecular formula C9H12F3NO3 and a molecular weight of 239.19 g/mol. Its IUPAC name is N-[(E,2S)-4-(1,3-dioxolan-2-yl)but-3-en-2-yl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[(E,2S)-4-(1,3-dioxolan-2-yl)but-3-en-2-yl]-2,2,2-trifluoroacetamide
PubChem CID101004551
Molecular FormulaC9H12F3NO3
Molecular Weight239.19 g/mol
Exact Mass239.08
IUPAC NameN-[(E,2S)-4-(1,3-dioxolan-2-yl)but-3-en-2-yl]-2,2,2-trifluoroacetamide
SMILESC[C@@H](/C=C/C1OCCO1)NC(=O)C(F)(F)F
InChIInChI=1S/C9H12F3NO3/c1-6(13-8(14)9(10,11)12)2-3-7-15-4-5-16-7/h2-3,6-7H,4-5H2,1H3,(H,13,14)/b3-2+/t6-/m0/s1
InChIKeyVNAFFOUSVXTQHJ-SZKDQXIBSA-N
XLogP0.98
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.19
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2,2,2-trifluoro-N-[(E,2S)-pent-3-en-2-yl]acetamide
CID 125476431
2,2,2-trifluoro-N-[(Z,2S)-6-hydroxyhex-3-en-2-yl]acetamide
CID 23657256
2,2,2-trifluoro-N-[(2S)-1-(oxiran-2-yl)-1-oxopropan-2-yl]acetamide
CID 118532093
N-(1-cyclopropyl-2-hydroxyethyl)-2,2,2-trifluoroacetamide
CID 130723724
2,2,2-trifluoro-N-[1-[1-[(2,2,2-trifluoroacetyl)amino]ethylamino]ethyl]acetamide
CID 22561436
2,2,2-trifluoro-N-(1-iodoethyl)acetamide
CID 22138228
2,2,2-trifluoro-N-(1-sulfanylethyl)acetamide
CID 141004071
N-[(2R)-3,3-dimethylbutan-2-yl]-2,2,2-trifluoroacetamide
CID 15742934
N-but-3-yn-2-yl-2,2,2-trifluoroacetamide
CID 14025442
N-(1-cyclobutylethyl)-2,2,2-trifluoroacetamide
CID 115769035
2,2,2-trifluoro-N-[(E,2R)-1-hydroxypent-3-en-2-yl]acetamide
CID 124702545
N-[1-(2,2-dimethylcyclopropyl)ethyl]-2,2,2-trifluoroacetamide
CID 130971950

Frequently Asked Questions

What is the IUPAC name of N-[(E,2S)-4-(1,3-dioxolan-2-yl)but-3-en-2-yl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[(E,2S)-4-(1,3-dioxolan-2-yl)but-3-en-2-yl]-2,2,2-trifluoroacetamide (CID 101004551) is N-[(E,2S)-4-(1,3-dioxolan-2-yl)but-3-en-2-yl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[(E,2S)-4-(1,3-dioxolan-2-yl)but-3-en-2-yl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[(E,2S)-4-(1,3-dioxolan-2-yl)but-3-en-2-yl]-2,2,2-trifluoroacetamide is C[C@@H](/C=C/C1OCCO1)NC(=O)C(F)(F)F.
What is the InChIKey of N-[(E,2S)-4-(1,3-dioxolan-2-yl)but-3-en-2-yl]-2,2,2-trifluoroacetamide?
The InChIKey is VNAFFOUSVXTQHJ-SZKDQXIBSA-N. The full InChI is InChI=1S/C9H12F3NO3/c1-6(13-8(14)9(10,11)12)2-3-7-15-4-5-16-7/h2-3,6-7H,4-5H2,1H3,(H,13,14)/b3-2+/t6-/m0/s1.
What are the key properties of N-[(E,2S)-4-(1,3-dioxolan-2-yl)but-3-en-2-yl]-2,2,2-trifluoroacetamide?
N-[(E,2S)-4-(1,3-dioxolan-2-yl)but-3-en-2-yl]-2,2,2-trifluoroacetamide has a molecular weight of 239.19 g/mol, XLogP of 0.98, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E,2S)-4-(1,3-dioxolan-2-yl)but-3-en-2-yl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 101004551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).