ethyl 2-[4-(trifluoromethoxy)-3-(trifluoromethyl)phenyl]acetate

C12H10F6O3 — CID 170999588

IUPACethyl 2-[4-(trifluoromethoxy)-3-(trifluoromethyl)phenyl]acetate
SMILESCCOC(=O)Cc1ccc(OC(F)(F)F)c(C(F)(F)F)c1
InChIInChI=1S/C12H10F6O3/c1-2-20-10(19)6-7-3-4-9(21-12(16,17)18)8(5-7)11(13,14)15/h3-5H,2,6H2,1H3
InChIKeyOLGYUMBKTZNJNC-UHFFFAOYSA-N
MW316.20 g/mol
LogP3.71
Rot. Bonds4

About ethyl 2-[4-(trifluoromethoxy)-3-(trifluoromethyl)phenyl]acetate

ethyl 2-[4-(trifluoromethoxy)-3-(trifluoromethyl)phenyl]acetate (PubChem CID 170999588) has the molecular formula C12H10F6O3 and a molecular weight of 316.20 g/mol. Its IUPAC name is ethyl 2-[4-(trifluoromethoxy)-3-(trifluoromethyl)phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-(trifluoromethoxy)-3-(trifluoromethyl)phenyl]acetate
PubChem CID170999588
Molecular FormulaC12H10F6O3
Molecular Weight316.20 g/mol
Exact Mass316.05
IUPAC Nameethyl 2-[4-(trifluoromethoxy)-3-(trifluoromethyl)phenyl]acetate
SMILESCCOC(=O)Cc1ccc(OC(F)(F)F)c(C(F)(F)F)c1
InChIInChI=1S/C12H10F6O3/c1-2-20-10(19)6-7-3-4-9(21-12(16,17)18)8(5-7)11(13,14)15/h3-5H,2,6H2,1H3
InChIKeyOLGYUMBKTZNJNC-UHFFFAOYSA-N
XLogP3.71
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.20
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-[3-chloro-4-(trifluoromethoxy)phenyl]acetate
CID 134632922
ethyl 2-[4-ethoxy-3-(trifluoromethoxy)phenyl]acetate
CID 170998065
ethyl 2-[4-hydroxy-3-(trifluoromethoxy)phenyl]acetate
CID 134638973
ethyl 2-[5-amino-2-(trifluoromethoxy)phenyl]acetate
CID 134633504
ethyl 2-[3-cyano-4-(trifluoromethyl)phenyl]acetate
CID 134654120
ethyl 2-[4-[4-(trifluoromethoxy)phenyl]phenyl]acetate
CID 170432744
ethyl 3-[3-fluoro-4-(trifluoromethoxy)phenyl]propanoate
CID 122642075
ethyl 2-[5-(difluoromethoxy)-2-(trifluoromethoxy)phenyl]acetate
CID 170997918
ethyl 2-[3-amino-4-bromo-5-(trifluoromethoxy)phenyl]acetate
CID 134632780
ethyl 3-[4-(2-aminoethoxy)-3-(trifluoromethyl)phenyl]propanoate
CID 164576666
ethyl 2-[2-ethoxy-5-(trifluoromethoxy)phenyl]acetate
CID 170998059
ethyl 2-[3-cyano-2-sulfanyl-4-(trifluoromethoxy)phenyl]acetate
CID 134655480

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(trifluoromethoxy)-3-(trifluoromethyl)phenyl]acetate?
The IUPAC name of ethyl 2-[4-(trifluoromethoxy)-3-(trifluoromethyl)phenyl]acetate (CID 170999588) is ethyl 2-[4-(trifluoromethoxy)-3-(trifluoromethyl)phenyl]acetate.
What is the SMILES notation for ethyl 2-[4-(trifluoromethoxy)-3-(trifluoromethyl)phenyl]acetate?
The canonical SMILES for ethyl 2-[4-(trifluoromethoxy)-3-(trifluoromethyl)phenyl]acetate is CCOC(=O)Cc1ccc(OC(F)(F)F)c(C(F)(F)F)c1.
What is the InChIKey of ethyl 2-[4-(trifluoromethoxy)-3-(trifluoromethyl)phenyl]acetate?
The InChIKey is OLGYUMBKTZNJNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F6O3/c1-2-20-10(19)6-7-3-4-9(21-12(16,17)18)8(5-7)11(13,14)15/h3-5H,2,6H2,1H3.
What are the key properties of ethyl 2-[4-(trifluoromethoxy)-3-(trifluoromethyl)phenyl]acetate?
ethyl 2-[4-(trifluoromethoxy)-3-(trifluoromethyl)phenyl]acetate has a molecular weight of 316.20 g/mol, XLogP of 3.71, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(trifluoromethoxy)-3-(trifluoromethyl)phenyl]acetate is sourced from PubChem (CID 170999588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).