methyl 4-(2,2-difluoro-1-hydroxybut-3-enyl)benzoate

C12H12F2O3 — CID 134861925

IUPACmethyl 4-(2,2-difluoro-1-hydroxybut-3-enyl)benzoate
SMILESC=CC(F)(F)C(O)c1ccc(C(=O)OC)cc1
InChIInChI=1S/C12H12F2O3/c1-3-12(13,14)10(15)8-4-6-9(7-5-8)11(16)17-2/h3-7,10,15H,1H2,2H3
InChIKeyLTBGJKZTVDQCGL-UHFFFAOYSA-N
MW242.22 g/mol
LogP2.33
Rot. Bonds4

About methyl 4-(2,2-difluoro-1-hydroxybut-3-enyl)benzoate

methyl 4-(2,2-difluoro-1-hydroxybut-3-enyl)benzoate (PubChem CID 134861925) has the molecular formula C12H12F2O3 and a molecular weight of 242.22 g/mol. Its IUPAC name is methyl 4-(2,2-difluoro-1-hydroxybut-3-enyl)benzoate.

Molecular Properties

Compound Namemethyl 4-(2,2-difluoro-1-hydroxybut-3-enyl)benzoate
PubChem CID134861925
Molecular FormulaC12H12F2O3
Molecular Weight242.22 g/mol
Exact Mass242.08
IUPAC Namemethyl 4-(2,2-difluoro-1-hydroxybut-3-enyl)benzoate
SMILESC=CC(F)(F)C(O)c1ccc(C(=O)OC)cc1
InChIInChI=1S/C12H12F2O3/c1-3-12(13,14)10(15)8-4-6-9(7-5-8)11(16)17-2/h3-7,10,15H,1H2,2H3
InChIKeyLTBGJKZTVDQCGL-UHFFFAOYSA-N
XLogP2.33
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.22
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(2,2-difluoro-1-hydroxybut-3-enyl)benzoate?
The IUPAC name of methyl 4-(2,2-difluoro-1-hydroxybut-3-enyl)benzoate (CID 134861925) is methyl 4-(2,2-difluoro-1-hydroxybut-3-enyl)benzoate.
What is the SMILES notation for methyl 4-(2,2-difluoro-1-hydroxybut-3-enyl)benzoate?
The canonical SMILES for methyl 4-(2,2-difluoro-1-hydroxybut-3-enyl)benzoate is C=CC(F)(F)C(O)c1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-(2,2-difluoro-1-hydroxybut-3-enyl)benzoate?
The InChIKey is LTBGJKZTVDQCGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2O3/c1-3-12(13,14)10(15)8-4-6-9(7-5-8)11(16)17-2/h3-7,10,15H,1H2,2H3.
What are the key properties of methyl 4-(2,2-difluoro-1-hydroxybut-3-enyl)benzoate?
methyl 4-(2,2-difluoro-1-hydroxybut-3-enyl)benzoate has a molecular weight of 242.22 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2,2-difluoro-1-hydroxybut-3-enyl)benzoate is sourced from PubChem (CID 134861925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).