N-[(E,2R)-1-cyanopent-3-en-2-yl]-2,2,2-trifluoroacetamide

C8H9F3N2O — CID 125476744

IUPACN-[(E,2R)-1-cyanopent-3-en-2-yl]-2,2,2-trifluoroacetamide
SMILESC/C=C/[C@@H](CC#N)NC(=O)C(F)(F)F
InChIInChI=1S/C8H9F3N2O/c1-2-3-6(4-5-12)13-7(14)8(9,10)11/h2-3,6H,4H2,1H3,(H,13,14)/b3-2+/t6-/m0/s1
InChIKeyVWSVUTOIFUKOTA-SZKDQXIBSA-N
MW206.17 g/mol
LogP1.52
Rot. Bonds3

About N-[(E,2R)-1-cyanopent-3-en-2-yl]-2,2,2-trifluoroacetamide

N-[(E,2R)-1-cyanopent-3-en-2-yl]-2,2,2-trifluoroacetamide (PubChem CID 125476744) has the molecular formula C8H9F3N2O and a molecular weight of 206.17 g/mol. Its IUPAC name is N-[(E,2R)-1-cyanopent-3-en-2-yl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[(E,2R)-1-cyanopent-3-en-2-yl]-2,2,2-trifluoroacetamide
PubChem CID125476744
Molecular FormulaC8H9F3N2O
Molecular Weight206.17 g/mol
Exact Mass206.07
IUPAC NameN-[(E,2R)-1-cyanopent-3-en-2-yl]-2,2,2-trifluoroacetamide
SMILESC/C=C/[C@@H](CC#N)NC(=O)C(F)(F)F
InChIInChI=1S/C8H9F3N2O/c1-2-3-6(4-5-12)13-7(14)8(9,10)11/h2-3,6H,4H2,1H3,(H,13,14)/b3-2+/t6-/m0/s1
InChIKeyVWSVUTOIFUKOTA-SZKDQXIBSA-N
XLogP1.52
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.17
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[(E,2R)-1-cyanopent-3-en-2-yl]-2,2,2-trifluoroacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,2,2-trifluoro-N-[(E,2R)-1-hydroxypent-3-en-2-yl]acetamide
CID 124702545
2,2,2-trifluoro-N-[(E,2S)-pent-3-en-2-yl]acetamide
CID 125476431
(2S)-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid
CID 79006992
2,2,2-trifluoro-N-hex-5-yn-3-ylacetamide
CID 115647459
2,2,2-trifluoro-N-[1-[1-[(2,2,2-trifluoroacetyl)amino]ethylamino]ethyl]acetamide
CID 22561436
ethyl (E,4R)-4-[(2,2,2-trifluoroacetyl)amino]hept-2-enoate
CID 71729094
tert-butyl (E,4S)-4-[(2,2,2-trifluoroacetyl)amino]hept-2-enoate
CID 71729102
2,2,2-trifluoro-N-[(Z,2S)-6-hydroxyhex-3-en-2-yl]acetamide
CID 23657256
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-[(E)-but-2-enyl]-2,2,2-trifluoroacetamide
CID 14120807

Frequently Asked Questions

What is the IUPAC name of N-[(E,2R)-1-cyanopent-3-en-2-yl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[(E,2R)-1-cyanopent-3-en-2-yl]-2,2,2-trifluoroacetamide (CID 125476744) is N-[(E,2R)-1-cyanopent-3-en-2-yl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[(E,2R)-1-cyanopent-3-en-2-yl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[(E,2R)-1-cyanopent-3-en-2-yl]-2,2,2-trifluoroacetamide is C/C=C/[C@@H](CC#N)NC(=O)C(F)(F)F.
What is the InChIKey of N-[(E,2R)-1-cyanopent-3-en-2-yl]-2,2,2-trifluoroacetamide?
The InChIKey is VWSVUTOIFUKOTA-SZKDQXIBSA-N. The full InChI is InChI=1S/C8H9F3N2O/c1-2-3-6(4-5-12)13-7(14)8(9,10)11/h2-3,6H,4H2,1H3,(H,13,14)/b3-2+/t6-/m0/s1.
What are the key properties of N-[(E,2R)-1-cyanopent-3-en-2-yl]-2,2,2-trifluoroacetamide?
N-[(E,2R)-1-cyanopent-3-en-2-yl]-2,2,2-trifluoroacetamide has a molecular weight of 206.17 g/mol, XLogP of 1.52, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E,2R)-1-cyanopent-3-en-2-yl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 125476744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).