2-[(E)-6,6,6-trifluoro-1-phenylmethoxyhex-4-en-3-yl]oxyacetyl chloride

C15H16ClF3O3 — CID 10568904

IUPAC2-[(E)-6,6,6-trifluoro-1-phenylmethoxyhex-4-en-3-yl]oxyacetyl chloride
SMILESO=C(Cl)COC(/C=C/C(F)(F)F)CCOCc1ccccc1
InChIInChI=1S/C15H16ClF3O3/c16-14(20)11-22-13(6-8-15(17,18)19)7-9-21-10-12-4-2-1-3-5-12/h1-6,8,13H,7,9-11H2/b8-6+
InChIKeyJWRZSRQRTXTBRJ-SOFGYWHQSA-N
MW336.74 g/mol
LogP3.86
Rot. Bonds9

About 2-[(E)-6,6,6-trifluoro-1-phenylmethoxyhex-4-en-3-yl]oxyacetyl chloride

2-[(E)-6,6,6-trifluoro-1-phenylmethoxyhex-4-en-3-yl]oxyacetyl chloride (PubChem CID 10568904) has the molecular formula C15H16ClF3O3 and a molecular weight of 336.74 g/mol. Its IUPAC name is 2-[(E)-6,6,6-trifluoro-1-phenylmethoxyhex-4-en-3-yl]oxyacetyl chloride.

Molecular Properties

Compound Name2-[(E)-6,6,6-trifluoro-1-phenylmethoxyhex-4-en-3-yl]oxyacetyl chloride
PubChem CID10568904
Molecular FormulaC15H16ClF3O3
Molecular Weight336.74 g/mol
Exact Mass336.07
IUPAC Name2-[(E)-6,6,6-trifluoro-1-phenylmethoxyhex-4-en-3-yl]oxyacetyl chloride
SMILESO=C(Cl)COC(/C=C/C(F)(F)F)CCOCc1ccccc1
InChIInChI=1S/C15H16ClF3O3/c16-14(20)11-22-13(6-8-15(17,18)19)7-9-21-10-12-4-2-1-3-5-12/h1-6,8,13H,7,9-11H2/b8-6+
InChIKeyJWRZSRQRTXTBRJ-SOFGYWHQSA-N
XLogP3.86
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.74
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[(E)-6,6,6-trifluoro-1-phenylmethoxyhex-4-en-3-yl]oxyacetyl chloride 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

(E)-6,6,6-trifluoro-1-phenylmethoxyhex-4-en-3-ol
CID 10491564
(2R)-2-fluoro-4-phenylmethoxybutan-1-ol
CID 129405204
(2S)-2-hydroxy-4-phenylmethoxybutanoic acid
CID 15282429
[(2R)-1-oxo-4-phenylmethoxybutan-2-yl] formate
CID 10922089
4-methyl-6-phenylmethoxyhex-1-en-3-one
CID 175450256
2-hydroxy-4-phenylmethoxybutanal
CID 130035859
(2R)-2-amino-4-phenylmethoxybutanoic acid
CID 51340689
3-hydroxy-2,2-dimethyl-5-phenylmethoxypentanamide
CID 142666314
tert-butyl-dimethyl-(5-phenylmethoxypent-1-en-3-yloxy)silane
CID 174283029
2-fluoro-2-(phenylmethoxymethyl)propanedioic acid
CID 67878922
3,3,3-trifluoro-2-(phenylmethoxymethyl)propanoic acid
CID 23113141
methyl 2-chloro-4-phenylmethoxybutanoate
CID 121009270

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-6,6,6-trifluoro-1-phenylmethoxyhex-4-en-3-yl]oxyacetyl chloride?
The IUPAC name of 2-[(E)-6,6,6-trifluoro-1-phenylmethoxyhex-4-en-3-yl]oxyacetyl chloride (CID 10568904) is 2-[(E)-6,6,6-trifluoro-1-phenylmethoxyhex-4-en-3-yl]oxyacetyl chloride.
What is the SMILES notation for 2-[(E)-6,6,6-trifluoro-1-phenylmethoxyhex-4-en-3-yl]oxyacetyl chloride?
The canonical SMILES for 2-[(E)-6,6,6-trifluoro-1-phenylmethoxyhex-4-en-3-yl]oxyacetyl chloride is O=C(Cl)COC(/C=C/C(F)(F)F)CCOCc1ccccc1.
What is the InChIKey of 2-[(E)-6,6,6-trifluoro-1-phenylmethoxyhex-4-en-3-yl]oxyacetyl chloride?
The InChIKey is JWRZSRQRTXTBRJ-SOFGYWHQSA-N. The full InChI is InChI=1S/C15H16ClF3O3/c16-14(20)11-22-13(6-8-15(17,18)19)7-9-21-10-12-4-2-1-3-5-12/h1-6,8,13H,7,9-11H2/b8-6+.
What are the key properties of 2-[(E)-6,6,6-trifluoro-1-phenylmethoxyhex-4-en-3-yl]oxyacetyl chloride?
2-[(E)-6,6,6-trifluoro-1-phenylmethoxyhex-4-en-3-yl]oxyacetyl chloride has a molecular weight of 336.74 g/mol, XLogP of 3.86, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-6,6,6-trifluoro-1-phenylmethoxyhex-4-en-3-yl]oxyacetyl chloride is sourced from PubChem (CID 10568904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).