ethyl 3-[2-(1,1-difluoroethyl)phenyl]propanoate

C13H16F2O2 — CID 134444752

IUPACethyl 3-[2-(1,1-difluoroethyl)phenyl]propanoate
SMILESCCOC(=O)CCc1ccccc1C(C)(F)F
InChIInChI=1S/C13H16F2O2/c1-3-17-12(16)9-8-10-6-4-5-7-11(10)13(2,14)15/h4-7H,3,8-9H2,1-2H3
InChIKeyKTUAKFDUJIVGPS-UHFFFAOYSA-N
MW242.26 g/mol
LogP3.29
Rot. Bonds5

About ethyl 3-[2-(1,1-difluoroethyl)phenyl]propanoate

ethyl 3-[2-(1,1-difluoroethyl)phenyl]propanoate (PubChem CID 134444752) has the molecular formula C13H16F2O2 and a molecular weight of 242.26 g/mol. Its IUPAC name is ethyl 3-[2-(1,1-difluoroethyl)phenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[2-(1,1-difluoroethyl)phenyl]propanoate
PubChem CID134444752
Molecular FormulaC13H16F2O2
Molecular Weight242.26 g/mol
Exact Mass242.11
IUPAC Nameethyl 3-[2-(1,1-difluoroethyl)phenyl]propanoate
SMILESCCOC(=O)CCc1ccccc1C(C)(F)F
InChIInChI=1S/C13H16F2O2/c1-3-17-12(16)9-8-10-6-4-5-7-11(10)13(2,14)15/h4-7H,3,8-9H2,1-2H3
InChIKeyKTUAKFDUJIVGPS-UHFFFAOYSA-N
XLogP3.29
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.26
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl 3-[2-(2-hydroxyphenyl)phenyl]propanoate
CID 67626781
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CID 106584509
(E)-3-[2-(3-ethoxy-3-oxopropyl)phenyl]prop-2-enoic acid
CID 166641850
ethyl 3-[2-(trifluoromethyl)phenoxy]propanoate
CID 43365238
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3-[2-(2-fluoropropan-2-yl)phenyl]propanoic acid
CID 84677751
ethyl 2-(2-ethylphenyl)acetate
CID 45489731
ethyl 6-(2-methylphenyl)-4-oxohexanoate
CID 63900705
ethyl 3-[2-(methoxymethoxy)phenyl]propanoate
CID 102097984
ethyl 4-(2-hydroxyphenyl)butanoate
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ethyl 3-(3-methoxy-2-methylphenyl)propanoate
CID 68850412

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-(1,1-difluoroethyl)phenyl]propanoate?
The IUPAC name of ethyl 3-[2-(1,1-difluoroethyl)phenyl]propanoate (CID 134444752) is ethyl 3-[2-(1,1-difluoroethyl)phenyl]propanoate.
What is the SMILES notation for ethyl 3-[2-(1,1-difluoroethyl)phenyl]propanoate?
The canonical SMILES for ethyl 3-[2-(1,1-difluoroethyl)phenyl]propanoate is CCOC(=O)CCc1ccccc1C(C)(F)F.
What is the InChIKey of ethyl 3-[2-(1,1-difluoroethyl)phenyl]propanoate?
The InChIKey is KTUAKFDUJIVGPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2O2/c1-3-17-12(16)9-8-10-6-4-5-7-11(10)13(2,14)15/h4-7H,3,8-9H2,1-2H3.
What are the key properties of ethyl 3-[2-(1,1-difluoroethyl)phenyl]propanoate?
ethyl 3-[2-(1,1-difluoroethyl)phenyl]propanoate has a molecular weight of 242.26 g/mol, XLogP of 3.29, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-(1,1-difluoroethyl)phenyl]propanoate is sourced from PubChem (CID 134444752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).