[(Z)-4-phenylmethoxybut-2-enyl] 2-chloro-2,2-difluoroacetate

C13H13ClF2O3 — CID 135041194

IUPAC[(Z)-4-phenylmethoxybut-2-enyl] 2-chloro-2,2-difluoroacetate
SMILESO=C(OC/C=C\COCc1ccccc1)C(F)(F)Cl
InChIInChI=1S/C13H13ClF2O3/c14-13(15,16)12(17)19-9-5-4-8-18-10-11-6-2-1-3-7-11/h1-7H,8-10H2/b5-4-
InChIKeyJPAWMCCWEVWZRH-PLNGDYQASA-N
MW290.69 g/mol
LogP3.13
Rot. Bonds7

About [(Z)-4-phenylmethoxybut-2-enyl] 2-chloro-2,2-difluoroacetate

[(Z)-4-phenylmethoxybut-2-enyl] 2-chloro-2,2-difluoroacetate (PubChem CID 135041194) has the molecular formula C13H13ClF2O3 and a molecular weight of 290.69 g/mol. Its IUPAC name is [(Z)-4-phenylmethoxybut-2-enyl] 2-chloro-2,2-difluoroacetate.

Molecular Properties

Compound Name[(Z)-4-phenylmethoxybut-2-enyl] 2-chloro-2,2-difluoroacetate
PubChem CID135041194
Molecular FormulaC13H13ClF2O3
Molecular Weight290.69 g/mol
Exact Mass290.05
IUPAC Name[(Z)-4-phenylmethoxybut-2-enyl] 2-chloro-2,2-difluoroacetate
SMILESO=C(OC/C=C\COCc1ccccc1)C(F)(F)Cl
InChIInChI=1S/C13H13ClF2O3/c14-13(15,16)12(17)19-9-5-4-8-18-10-11-6-2-1-3-7-11/h1-7H,8-10H2/b5-4-
InChIKeyJPAWMCCWEVWZRH-PLNGDYQASA-N
XLogP3.13
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.69
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(Z)-4-phenylmethoxybut-2-enyl] 2-chloro-2,2-difluoroacetate 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

Benzyl acetate
CID 8785
Benzyl butyrate
CID 7650
Benzyl isobutyrate
CID 7646
Benzyl propionate
CID 31219
1-Phenylethyl Acetate
CID 62341
Benzyl chloroformate
CID 10387
Benzyl crotonate, (E)-
CID 5356259
Rosacetol
CID 7007
Benzyl methacrylate
CID 17236
Benzenemethanol, 4-methyl-, 1-acetate
CID 75187
2-Butenoic acid, phenylmethyl ester
CID 97885
Acetic acid, 2-chloro-, phenylmethyl ester
CID 8786

Frequently Asked Questions

What is the IUPAC name of [(Z)-4-phenylmethoxybut-2-enyl] 2-chloro-2,2-difluoroacetate?
The IUPAC name of [(Z)-4-phenylmethoxybut-2-enyl] 2-chloro-2,2-difluoroacetate (CID 135041194) is [(Z)-4-phenylmethoxybut-2-enyl] 2-chloro-2,2-difluoroacetate.
What is the SMILES notation for [(Z)-4-phenylmethoxybut-2-enyl] 2-chloro-2,2-difluoroacetate?
The canonical SMILES for [(Z)-4-phenylmethoxybut-2-enyl] 2-chloro-2,2-difluoroacetate is O=C(OC/C=C\COCc1ccccc1)C(F)(F)Cl.
What is the InChIKey of [(Z)-4-phenylmethoxybut-2-enyl] 2-chloro-2,2-difluoroacetate?
The InChIKey is JPAWMCCWEVWZRH-PLNGDYQASA-N. The full InChI is InChI=1S/C13H13ClF2O3/c14-13(15,16)12(17)19-9-5-4-8-18-10-11-6-2-1-3-7-11/h1-7H,8-10H2/b5-4-.
What are the key properties of [(Z)-4-phenylmethoxybut-2-enyl] 2-chloro-2,2-difluoroacetate?
[(Z)-4-phenylmethoxybut-2-enyl] 2-chloro-2,2-difluoroacetate has a molecular weight of 290.69 g/mol, XLogP of 3.13, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-4-phenylmethoxybut-2-enyl] 2-chloro-2,2-difluoroacetate is sourced from PubChem (CID 135041194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).