ethyl 2-[3-(difluoromethyl)-5-(trifluoromethoxy)phenyl]acetate

C12H11F5O3 — CID 170998956

IUPACethyl 2-[3-(difluoromethyl)-5-(trifluoromethoxy)phenyl]acetate
SMILESCCOC(=O)Cc1cc(OC(F)(F)F)cc(C(F)F)c1
InChIInChI=1S/C12H11F5O3/c1-2-19-10(18)5-7-3-8(11(13)14)6-9(4-7)20-12(15,16)17/h3-4,6,11H,2,5H2,1H3
InChIKeyDFNWHRFMDFGGHT-UHFFFAOYSA-N
MW298.21 g/mol
LogP3.63
Rot. Bonds5

About ethyl 2-[3-(difluoromethyl)-5-(trifluoromethoxy)phenyl]acetate

ethyl 2-[3-(difluoromethyl)-5-(trifluoromethoxy)phenyl]acetate (PubChem CID 170998956) has the molecular formula C12H11F5O3 and a molecular weight of 298.21 g/mol. Its IUPAC name is ethyl 2-[3-(difluoromethyl)-5-(trifluoromethoxy)phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-(difluoromethyl)-5-(trifluoromethoxy)phenyl]acetate
PubChem CID170998956
Molecular FormulaC12H11F5O3
Molecular Weight298.21 g/mol
Exact Mass298.06
IUPAC Nameethyl 2-[3-(difluoromethyl)-5-(trifluoromethoxy)phenyl]acetate
SMILESCCOC(=O)Cc1cc(OC(F)(F)F)cc(C(F)F)c1
InChIInChI=1S/C12H11F5O3/c1-2-19-10(18)5-7-3-8(11(13)14)6-9(4-7)20-12(15,16)17/h3-4,6,11H,2,5H2,1H3
InChIKeyDFNWHRFMDFGGHT-UHFFFAOYSA-N
XLogP3.63
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.21
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-(difluoromethyl)-5-(trifluoromethoxy)phenyl]propan-1-one
CID 134622513
ethyl 2-[4-[4-(trifluoromethoxy)phenyl]phenyl]acetate
CID 170432744
ethyl 3-[3-(difluoromethoxy)-5-(trifluoromethoxy)phenyl]propanoate
CID 134632502
ethyl 2-[2-ethyl-4-(trifluoromethoxy)phenyl]acetate
CID 170999189
ethyl 2-[2-cyano-5-(difluoromethyl)-3-ethylphenyl]acetate
CID 134614971
ethyl 2-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]acetate
CID 88799052
ethyl 2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetate
CID 170909645
ethyl 3-(difluoromethyl)-5-(2-oxopropyl)benzoate
CID 134645122
ethyl 3-[3-methoxy-5-(trifluoromethoxy)phenyl]propanoate
CID 134632610
ethyl 2-[3-cyano-4-fluoro-5-(trifluoromethoxy)phenyl]acetate
CID 134653977
ethyl 2-[3-methoxy-5-(trifluoromethyl)phenyl]acetate
CID 134633121
ethyl 3-[3-chloro-5-(trifluoromethoxy)phenyl]propanoate
CID 134632586

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(difluoromethyl)-5-(trifluoromethoxy)phenyl]acetate?
The IUPAC name of ethyl 2-[3-(difluoromethyl)-5-(trifluoromethoxy)phenyl]acetate (CID 170998956) is ethyl 2-[3-(difluoromethyl)-5-(trifluoromethoxy)phenyl]acetate.
What is the SMILES notation for ethyl 2-[3-(difluoromethyl)-5-(trifluoromethoxy)phenyl]acetate?
The canonical SMILES for ethyl 2-[3-(difluoromethyl)-5-(trifluoromethoxy)phenyl]acetate is CCOC(=O)Cc1cc(OC(F)(F)F)cc(C(F)F)c1.
What is the InChIKey of ethyl 2-[3-(difluoromethyl)-5-(trifluoromethoxy)phenyl]acetate?
The InChIKey is DFNWHRFMDFGGHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F5O3/c1-2-19-10(18)5-7-3-8(11(13)14)6-9(4-7)20-12(15,16)17/h3-4,6,11H,2,5H2,1H3.
What are the key properties of ethyl 2-[3-(difluoromethyl)-5-(trifluoromethoxy)phenyl]acetate?
ethyl 2-[3-(difluoromethyl)-5-(trifluoromethoxy)phenyl]acetate has a molecular weight of 298.21 g/mol, XLogP of 3.63, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(difluoromethyl)-5-(trifluoromethoxy)phenyl]acetate is sourced from PubChem (CID 170998956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).