2-[(2R,3S)-3-[4-[3-(trifluoromethyl)phenoxy]but-2-enyl]oxiran-2-yl]acetaldehyde

C15H15F3O3 — CID 91060970

IUPAC2-[(2R,3S)-3-[4-[3-(trifluoromethyl)phenoxy]but-2-enyl]oxiran-2-yl]acetaldehyde
SMILESO=CC[C@H]1O[C@H]1CC=CCOc1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H15F3O3/c16-15(17,18)11-4-3-5-12(10-11)20-9-2-1-6-13-14(21-13)7-8-19/h1-5,8,10,13-14H,6-7,9H2/t13-,14+/m0/s1
InChIKeyNIHMBVWHMNUQDN-UONOGXRCSA-N
MW300.28 g/mol
LogP3.39
Rot. Bonds7

About 2-[(2R,3S)-3-[4-[3-(trifluoromethyl)phenoxy]but-2-enyl]oxiran-2-yl]acetaldehyde

2-[(2R,3S)-3-[4-[3-(trifluoromethyl)phenoxy]but-2-enyl]oxiran-2-yl]acetaldehyde (PubChem CID 91060970) has the molecular formula C15H15F3O3 and a molecular weight of 300.28 g/mol. Its IUPAC name is 2-[(2R,3S)-3-[4-[3-(trifluoromethyl)phenoxy]but-2-enyl]oxiran-2-yl]acetaldehyde.

Molecular Properties

Compound Name2-[(2R,3S)-3-[4-[3-(trifluoromethyl)phenoxy]but-2-enyl]oxiran-2-yl]acetaldehyde
PubChem CID91060970
Molecular FormulaC15H15F3O3
Molecular Weight300.28 g/mol
Exact Mass300.10
IUPAC Name2-[(2R,3S)-3-[4-[3-(trifluoromethyl)phenoxy]but-2-enyl]oxiran-2-yl]acetaldehyde
SMILESO=CC[C@H]1O[C@H]1CC=CCOc1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H15F3O3/c16-15(17,18)11-4-3-5-12(10-11)20-9-2-1-6-13-14(21-13)7-8-19/h1-5,8,10,13-14H,6-7,9H2/t13-,14+/m0/s1
InChIKeyNIHMBVWHMNUQDN-UONOGXRCSA-N
XLogP3.39
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.28
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 2-[(2R,3S)-3-[4-[3-(trifluoromethyl)phenoxy]but-2-enyl]oxiran-2-yl]acetaldehyde 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

(5Z,8Z)-10-[(2R,3S)-3-[(Z)-but-2-enyl]oxiran-2-yl]deca-5,8-dienoic acid;(5Z,8Z)-10-[(2R,3S)-3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoic acid;(5Z,8Z)-10-[(2R,3S)-3-[(Z)-5-phenylpent-2-enyl]oxiran-2-yl]deca-5,8-dienoic acid;(5Z,8Z)-10-[(2R,3S)-3-[(Z)-4-[3-(trifluoromethyl)phenoxy]but-2-enyl]oxiran-2-yl]deca-5,8-dienoic acid
CID 162127715
4-[3-(trifluoromethyl)phenoxy]butanal
CID 175942247
1-(trifluoromethyl)-3-[3-[3-(trifluoromethyl)phenoxy]propoxy]benzene
CID 2766200
2-fluoro-4-[3-(trifluoromethyl)phenoxy]but-2-en-1-amine
CID 66982486
1-(2,2-dimethylpropoxy)-3-(trifluoromethyl)benzene
CID 18721654
3-[(E)-3-[2,5-bis(trifluoromethyl)phenyl]prop-2-enoxy]benzaldehyde
CID 122475572
1-[3-(trifluoromethyl)phenoxy]propan-2-one
CID 14574936
2-[3-(trifluoromethyl)phenoxy]acetamide
CID 18954833
5-[[3-(trifluoromethyl)phenoxy]methyl]oxolane-2-carboxylic acid
CID 62298692
3-[3-(trifluoromethyl)phenoxy]propan-1-ol
CID 67274409
3-[2-[3-(trifluoromethyl)phenoxy]ethoxy]aniline
CID 43366096
3-[3-(trifluoromethyl)phenoxy]benzaldehyde
CID 522711

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3S)-3-[4-[3-(trifluoromethyl)phenoxy]but-2-enyl]oxiran-2-yl]acetaldehyde?
The IUPAC name of 2-[(2R,3S)-3-[4-[3-(trifluoromethyl)phenoxy]but-2-enyl]oxiran-2-yl]acetaldehyde (CID 91060970) is 2-[(2R,3S)-3-[4-[3-(trifluoromethyl)phenoxy]but-2-enyl]oxiran-2-yl]acetaldehyde.
What is the SMILES notation for 2-[(2R,3S)-3-[4-[3-(trifluoromethyl)phenoxy]but-2-enyl]oxiran-2-yl]acetaldehyde?
The canonical SMILES for 2-[(2R,3S)-3-[4-[3-(trifluoromethyl)phenoxy]but-2-enyl]oxiran-2-yl]acetaldehyde is O=CC[C@H]1O[C@H]1CC=CCOc1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[(2R,3S)-3-[4-[3-(trifluoromethyl)phenoxy]but-2-enyl]oxiran-2-yl]acetaldehyde?
The InChIKey is NIHMBVWHMNUQDN-UONOGXRCSA-N. The full InChI is InChI=1S/C15H15F3O3/c16-15(17,18)11-4-3-5-12(10-11)20-9-2-1-6-13-14(21-13)7-8-19/h1-5,8,10,13-14H,6-7,9H2/t13-,14+/m0/s1.
What are the key properties of 2-[(2R,3S)-3-[4-[3-(trifluoromethyl)phenoxy]but-2-enyl]oxiran-2-yl]acetaldehyde?
2-[(2R,3S)-3-[4-[3-(trifluoromethyl)phenoxy]but-2-enyl]oxiran-2-yl]acetaldehyde has a molecular weight of 300.28 g/mol, XLogP of 3.39, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3S)-3-[4-[3-(trifluoromethyl)phenoxy]but-2-enyl]oxiran-2-yl]acetaldehyde is sourced from PubChem (CID 91060970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).