ethyl 2-[2,4-bis(trifluoromethyl)phenyl]acetate

C12H10F6O2 — CID 53419352

IUPACethyl 2-[2,4-bis(trifluoromethyl)phenyl]acetate
SMILESCCOC(=O)Cc1ccc(C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C12H10F6O2/c1-2-20-10(19)5-7-3-4-8(11(13,14)15)6-9(7)12(16,17)18/h3-4,6H,2,5H2,1H3
InChIKeyHLBAPVRZTPSYLL-UHFFFAOYSA-N
MW300.20 g/mol
LogP3.83
Rot. Bonds3

About ethyl 2-[2,4-bis(trifluoromethyl)phenyl]acetate

ethyl 2-[2,4-bis(trifluoromethyl)phenyl]acetate (PubChem CID 53419352) has the molecular formula C12H10F6O2 and a molecular weight of 300.20 g/mol. Its IUPAC name is ethyl 2-[2,4-bis(trifluoromethyl)phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[2,4-bis(trifluoromethyl)phenyl]acetate
PubChem CID53419352
Molecular FormulaC12H10F6O2
Molecular Weight300.20 g/mol
Exact Mass300.06
IUPAC Nameethyl 2-[2,4-bis(trifluoromethyl)phenyl]acetate
SMILESCCOC(=O)Cc1ccc(C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C12H10F6O2/c1-2-20-10(19)5-7-3-4-8(11(13,14)15)6-9(7)12(16,17)18/h3-4,6H,2,5H2,1H3
InChIKeyHLBAPVRZTPSYLL-UHFFFAOYSA-N
XLogP3.83
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.20
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2,4-bis(trifluoromethyl)phenyl]acetate?
The IUPAC name of ethyl 2-[2,4-bis(trifluoromethyl)phenyl]acetate (CID 53419352) is ethyl 2-[2,4-bis(trifluoromethyl)phenyl]acetate.
What is the SMILES notation for ethyl 2-[2,4-bis(trifluoromethyl)phenyl]acetate?
The canonical SMILES for ethyl 2-[2,4-bis(trifluoromethyl)phenyl]acetate is CCOC(=O)Cc1ccc(C(F)(F)F)cc1C(F)(F)F.
What is the InChIKey of ethyl 2-[2,4-bis(trifluoromethyl)phenyl]acetate?
The InChIKey is HLBAPVRZTPSYLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F6O2/c1-2-20-10(19)5-7-3-4-8(11(13,14)15)6-9(7)12(16,17)18/h3-4,6H,2,5H2,1H3.
What are the key properties of ethyl 2-[2,4-bis(trifluoromethyl)phenyl]acetate?
ethyl 2-[2,4-bis(trifluoromethyl)phenyl]acetate has a molecular weight of 300.20 g/mol, XLogP of 3.83, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2,4-bis(trifluoromethyl)phenyl]acetate is sourced from PubChem (CID 53419352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).