ethyl 2-(2,2,3,3-tetrafluoropropoxy)benzoate

C12H12F4O3 — CID 19622898

IUPACethyl 2-(2,2,3,3-tetrafluoropropoxy)benzoate
SMILESCCOC(=O)c1ccccc1OCC(F)(F)C(F)F
InChIInChI=1S/C12H12F4O3/c1-2-18-10(17)8-5-3-4-6-9(8)19-7-12(15,16)11(13)14/h3-6,11H,2,7H2,1H3
InChIKeyAJLJSHKLNYSXEQ-UHFFFAOYSA-N
MW280.22 g/mol
LogP3.14
Rot. Bonds6

About ethyl 2-(2,2,3,3-tetrafluoropropoxy)benzoate

ethyl 2-(2,2,3,3-tetrafluoropropoxy)benzoate (PubChem CID 19622898) has the molecular formula C12H12F4O3 and a molecular weight of 280.22 g/mol. Its IUPAC name is ethyl 2-(2,2,3,3-tetrafluoropropoxy)benzoate.

Molecular Properties

Compound Nameethyl 2-(2,2,3,3-tetrafluoropropoxy)benzoate
PubChem CID19622898
Molecular FormulaC12H12F4O3
Molecular Weight280.22 g/mol
Exact Mass280.07
IUPAC Nameethyl 2-(2,2,3,3-tetrafluoropropoxy)benzoate
SMILESCCOC(=O)c1ccccc1OCC(F)(F)C(F)F
InChIInChI=1S/C12H12F4O3/c1-2-18-10(17)8-5-3-4-6-9(8)19-7-12(15,16)11(13)14/h3-6,11H,2,7H2,1H3
InChIKeyAJLJSHKLNYSXEQ-UHFFFAOYSA-N
XLogP3.14
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.22
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2,2,3,3-tetrafluoropropoxy)benzenecarbothioamide
CID 29004799
ethyl 2-(2-ethoxycarbonylphenoxy)benzoate
CID 142800670
ethyl 2-(3-methoxypropoxy)benzoate
CID 54075069
ethyl 2-[(2S)-4-ethoxy-2-hydroxy-4-oxobutoxy]benzoate
CID 125468371
ethyl 2-[(4-methylphenyl)methoxy]benzoate
CID 82186194
ethyl 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzoate
CID 10448213
2-hydroxy-N-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]benzamide
CID 30206059
ethyl 2-(2,2-dimethylpropanoyloxy)benzoate
CID 71314327
ethyl 2-(4-fluorophenyl)benzoate
CID 43840259
ethyl 2-acetyloxybenzoate;hydrochloride
CID 168984732
ethyl 2-(1,1,2,2,2-pentafluoroethyl)benzoate
CID 53392900
ethyl 2-(2-fluorobenzoyl)oxybenzoate
CID 23011835

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2,2,3,3-tetrafluoropropoxy)benzoate?
The IUPAC name of ethyl 2-(2,2,3,3-tetrafluoropropoxy)benzoate (CID 19622898) is ethyl 2-(2,2,3,3-tetrafluoropropoxy)benzoate.
What is the SMILES notation for ethyl 2-(2,2,3,3-tetrafluoropropoxy)benzoate?
The canonical SMILES for ethyl 2-(2,2,3,3-tetrafluoropropoxy)benzoate is CCOC(=O)c1ccccc1OCC(F)(F)C(F)F.
What is the InChIKey of ethyl 2-(2,2,3,3-tetrafluoropropoxy)benzoate?
The InChIKey is AJLJSHKLNYSXEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F4O3/c1-2-18-10(17)8-5-3-4-6-9(8)19-7-12(15,16)11(13)14/h3-6,11H,2,7H2,1H3.
What are the key properties of ethyl 2-(2,2,3,3-tetrafluoropropoxy)benzoate?
ethyl 2-(2,2,3,3-tetrafluoropropoxy)benzoate has a molecular weight of 280.22 g/mol, XLogP of 3.14, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2,2,3,3-tetrafluoropropoxy)benzoate is sourced from PubChem (CID 19622898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).