ethyl 3-[3-fluoro-4-(trifluoromethoxy)phenyl]propanoate

C12H12F4O3 — CID 122642075

IUPACethyl 3-[3-fluoro-4-(trifluoromethoxy)phenyl]propanoate
SMILESCCOC(=O)CCc1ccc(OC(F)(F)F)c(F)c1
InChIInChI=1S/C12H12F4O3/c1-2-18-11(17)6-4-8-3-5-10(9(13)7-8)19-12(14,15)16/h3,5,7H,2,4,6H2,1H3
InChIKeyYPKAJUMIBJGVBI-UHFFFAOYSA-N
MW280.22 g/mol
LogP3.22
Rot. Bonds5

About ethyl 3-[3-fluoro-4-(trifluoromethoxy)phenyl]propanoate

ethyl 3-[3-fluoro-4-(trifluoromethoxy)phenyl]propanoate (PubChem CID 122642075) has the molecular formula C12H12F4O3 and a molecular weight of 280.22 g/mol. Its IUPAC name is ethyl 3-[3-fluoro-4-(trifluoromethoxy)phenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[3-fluoro-4-(trifluoromethoxy)phenyl]propanoate
PubChem CID122642075
Molecular FormulaC12H12F4O3
Molecular Weight280.22 g/mol
Exact Mass280.07
IUPAC Nameethyl 3-[3-fluoro-4-(trifluoromethoxy)phenyl]propanoate
SMILESCCOC(=O)CCc1ccc(OC(F)(F)F)c(F)c1
InChIInChI=1S/C12H12F4O3/c1-2-18-11(17)6-4-8-3-5-10(9(13)7-8)19-12(14,15)16/h3,5,7H,2,4,6H2,1H3
InChIKeyYPKAJUMIBJGVBI-UHFFFAOYSA-N
XLogP3.22
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.22
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 3-[4-chloro-3-(trifluoromethoxy)phenyl]propanoate
CID 134632674
ethyl 3-[4-(2-aminoethoxy)-3-fluorophenyl]propanoate;hydrochloride
CID 164576661
ethyl 3-[4-(2-aminoethoxy)-3-(trifluoromethyl)phenyl]propanoate
CID 164576666
ethyl 3-[3-(difluoromethoxy)-4-fluorophenyl]propanoate
CID 134632500
ethyl 6-[4-(2-aminoethyl)-2-fluorophenoxy]hexanoate
CID 107692722
ethyl 2-[4-(trifluoromethoxy)-3-(trifluoromethyl)phenyl]acetate
CID 170999588
ethyl 3-(3-ethyl-4-methoxyphenyl)propanoate
CID 58566699
ethyl 3-(3-hydroxy-4-methoxyphenyl)propanoate
CID 10867928
ethyl 3-[3-methoxy-5-(trifluoromethoxy)phenyl]propanoate
CID 134632610
amino 3-[3-chloro-4-(trifluoromethoxy)phenyl]propanoate
CID 174912242
ethyl 2-[3-chloro-4-(trifluoromethoxy)phenyl]acetate
CID 134632922
ethyl 2-[4-ethoxy-3-(trifluoromethoxy)phenyl]acetate
CID 170998065

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-fluoro-4-(trifluoromethoxy)phenyl]propanoate?
The IUPAC name of ethyl 3-[3-fluoro-4-(trifluoromethoxy)phenyl]propanoate (CID 122642075) is ethyl 3-[3-fluoro-4-(trifluoromethoxy)phenyl]propanoate.
What is the SMILES notation for ethyl 3-[3-fluoro-4-(trifluoromethoxy)phenyl]propanoate?
The canonical SMILES for ethyl 3-[3-fluoro-4-(trifluoromethoxy)phenyl]propanoate is CCOC(=O)CCc1ccc(OC(F)(F)F)c(F)c1.
What is the InChIKey of ethyl 3-[3-fluoro-4-(trifluoromethoxy)phenyl]propanoate?
The InChIKey is YPKAJUMIBJGVBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F4O3/c1-2-18-11(17)6-4-8-3-5-10(9(13)7-8)19-12(14,15)16/h3,5,7H,2,4,6H2,1H3.
What are the key properties of ethyl 3-[3-fluoro-4-(trifluoromethoxy)phenyl]propanoate?
ethyl 3-[3-fluoro-4-(trifluoromethoxy)phenyl]propanoate has a molecular weight of 280.22 g/mol, XLogP of 3.22, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-fluoro-4-(trifluoromethoxy)phenyl]propanoate is sourced from PubChem (CID 122642075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).