[(Z,1S)-2,3-difluoro-1-phenylprop-2-enyl] 2-chloroacetate

C11H9ClF2O2 — CID 101069431

IUPAC[(Z,1S)-2,3-difluoro-1-phenylprop-2-enyl] 2-chloroacetate
SMILESO=C(CCl)O[C@H](/C(F)=C/F)c1ccccc1
InChIInChI=1S/C11H9ClF2O2/c12-6-10(15)16-11(9(14)7-13)8-4-2-1-3-5-8/h1-5,7,11H,6H2/b9-7-/t11-/m0/s1
InChIKeyYXJMKTRETYWLPR-DVBBHNHCSA-N
MW246.64 g/mol
LogP3.29
Rot. Bonds4

About [(Z,1S)-2,3-difluoro-1-phenylprop-2-enyl] 2-chloroacetate

[(Z,1S)-2,3-difluoro-1-phenylprop-2-enyl] 2-chloroacetate (PubChem CID 101069431) has the molecular formula C11H9ClF2O2 and a molecular weight of 246.64 g/mol. Its IUPAC name is [(Z,1S)-2,3-difluoro-1-phenylprop-2-enyl] 2-chloroacetate.

Molecular Properties

Compound Name[(Z,1S)-2,3-difluoro-1-phenylprop-2-enyl] 2-chloroacetate
PubChem CID101069431
Molecular FormulaC11H9ClF2O2
Molecular Weight246.64 g/mol
Exact Mass246.03
IUPAC Name[(Z,1S)-2,3-difluoro-1-phenylprop-2-enyl] 2-chloroacetate
SMILESO=C(CCl)O[C@H](/C(F)=C/F)c1ccccc1
InChIInChI=1S/C11H9ClF2O2/c12-6-10(15)16-11(9(14)7-13)8-4-2-1-3-5-8/h1-5,7,11H,6H2/b9-7-/t11-/m0/s1
InChIKeyYXJMKTRETYWLPR-DVBBHNHCSA-N
XLogP3.29
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.64
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-Phenylethyl propionate
CID 8432
1-Phenylethyl Acetate
CID 62341
Rosacetol
CID 7007
1-Phenylethyl 2-methylpropanoate
CID 569214
alpha-Methylbenzyl butyrate
CID 570574
1-Phenylpropyl butyrate
CID 61447
Acetic acid, 2-chloro-, phenylmethyl ester
CID 8786
1-Phenylpropyl acetate
CID 101134
1,2-Ethanediol, 1-phenyl-, 1,2-diacetate
CID 95008
Benzenemethanol, alpha-ethenyl-, 1-acetate
CID 111277
6-phenyl-5,6-dihydro-2H-pyran-2-one
CID 11105852
2-Phenylethyl chloroacetate
CID 24062

Frequently Asked Questions

What is the IUPAC name of [(Z,1S)-2,3-difluoro-1-phenylprop-2-enyl] 2-chloroacetate?
The IUPAC name of [(Z,1S)-2,3-difluoro-1-phenylprop-2-enyl] 2-chloroacetate (CID 101069431) is [(Z,1S)-2,3-difluoro-1-phenylprop-2-enyl] 2-chloroacetate.
What is the SMILES notation for [(Z,1S)-2,3-difluoro-1-phenylprop-2-enyl] 2-chloroacetate?
The canonical SMILES for [(Z,1S)-2,3-difluoro-1-phenylprop-2-enyl] 2-chloroacetate is O=C(CCl)O[C@H](/C(F)=C/F)c1ccccc1.
What is the InChIKey of [(Z,1S)-2,3-difluoro-1-phenylprop-2-enyl] 2-chloroacetate?
The InChIKey is YXJMKTRETYWLPR-DVBBHNHCSA-N. The full InChI is InChI=1S/C11H9ClF2O2/c12-6-10(15)16-11(9(14)7-13)8-4-2-1-3-5-8/h1-5,7,11H,6H2/b9-7-/t11-/m0/s1.
What are the key properties of [(Z,1S)-2,3-difluoro-1-phenylprop-2-enyl] 2-chloroacetate?
[(Z,1S)-2,3-difluoro-1-phenylprop-2-enyl] 2-chloroacetate has a molecular weight of 246.64 g/mol, XLogP of 3.29, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z,1S)-2,3-difluoro-1-phenylprop-2-enyl] 2-chloroacetate is sourced from PubChem (CID 101069431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).