ethyl 2-[5-(difluoromethoxy)-2-(trifluoromethoxy)phenyl]acetate

C12H11F5O4 — CID 170997918

IUPACethyl 2-[5-(difluoromethoxy)-2-(trifluoromethoxy)phenyl]acetate
SMILESCCOC(=O)Cc1cc(OC(F)F)ccc1OC(F)(F)F
InChIInChI=1S/C12H11F5O4/c1-2-19-10(18)6-7-5-8(20-11(13)14)3-4-9(7)21-12(15,16)17/h3-5,11H,2,6H2,1H3
InChIKeySTEPXMIBIOBJOU-UHFFFAOYSA-N
MW314.21 g/mol
LogP3.29
Rot. Bonds6

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

ethyl 2-[5-(difluoromethoxy)-2-(trifluoromethoxy)phenyl]acetate (PubChem CID 170997918) has the molecular formula C12H11F5O4 and a molecular weight of 314.21 g/mol. Its IUPAC name is ethyl 2-[5-(difluoromethoxy)-2-(trifluoromethoxy)phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-(difluoromethoxy)-2-(trifluoromethoxy)phenyl]acetate
PubChem CID170997918
Molecular FormulaC12H11F5O4
Molecular Weight314.21 g/mol
Exact Mass314.06
IUPAC Nameethyl 2-[5-(difluoromethoxy)-2-(trifluoromethoxy)phenyl]acetate
SMILESCCOC(=O)Cc1cc(OC(F)F)ccc1OC(F)(F)F
InChIInChI=1S/C12H11F5O4/c1-2-19-10(18)6-7-5-8(20-11(13)14)3-4-9(7)21-12(15,16)17/h3-5,11H,2,6H2,1H3
InChIKeySTEPXMIBIOBJOU-UHFFFAOYSA-N
XLogP3.29
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.21
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[2-ethoxy-5-(trifluoromethoxy)phenyl]acetate
CID 170998059
ethyl 3-[2-(difluoromethoxy)-5-(trifluoromethoxy)phenyl]propanoate
CID 134632352
ethyl 2-[5-amino-2-(trifluoromethoxy)phenyl]acetate
CID 134633504
ethyl 2-[2-ethyl-4-(trifluoromethoxy)phenyl]acetate
CID 170999189
ethyl 2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetate
CID 170909645
2-(bromomethyl)-4-(difluoromethoxy)-1-(trifluoromethoxy)benzene
CID 170997723
ethyl 3-[2-methoxy-5-(trifluoromethoxy)phenyl]propanoate
CID 134632480
ethyl 2-[2-amino-5-(difluoromethoxy)-3-methylphenyl]acetate
CID 171011845
ethyl 2-[4-(trifluoromethoxy)-3-(trifluoromethyl)phenyl]acetate
CID 170999588
methyl 2-[2-ethoxy-5-(trifluoromethoxy)phenyl]acetate
CID 170998049
ethyl 2-[4-ethoxy-3-(trifluoromethoxy)phenyl]acetate
CID 170998065
4-(difluoromethoxy)-2-ethyl-1-methylbenzene;2-ethyl-1-methyl-4-propan-2-yloxybenzene;2-ethyl-1-methyl-4-(trifluoromethoxy)benzene
CID 91000762

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-(difluoromethoxy)-2-(trifluoromethoxy)phenyl]acetate?
The IUPAC name of ethyl 2-[5-(difluoromethoxy)-2-(trifluoromethoxy)phenyl]acetate (CID 170997918) is ethyl 2-[5-(difluoromethoxy)-2-(trifluoromethoxy)phenyl]acetate.
What is the SMILES notation for ethyl 2-[5-(difluoromethoxy)-2-(trifluoromethoxy)phenyl]acetate?
The canonical SMILES for ethyl 2-[5-(difluoromethoxy)-2-(trifluoromethoxy)phenyl]acetate is CCOC(=O)Cc1cc(OC(F)F)ccc1OC(F)(F)F.
What is the InChIKey of ethyl 2-[5-(difluoromethoxy)-2-(trifluoromethoxy)phenyl]acetate?
The InChIKey is STEPXMIBIOBJOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F5O4/c1-2-19-10(18)6-7-5-8(20-11(13)14)3-4-9(7)21-12(15,16)17/h3-5,11H,2,6H2,1H3.
What are the key properties of ethyl 2-[5-(difluoromethoxy)-2-(trifluoromethoxy)phenyl]acetate?
ethyl 2-[5-(difluoromethoxy)-2-(trifluoromethoxy)phenyl]acetate has a molecular weight of 314.21 g/mol, XLogP of 3.29, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-(difluoromethoxy)-2-(trifluoromethoxy)phenyl]acetate is sourced from PubChem (CID 170997918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).