2,2,2-trifluoroethyl 2-[4-[2-(diethylamino)-2-oxoethoxy]-3-ethoxyphenyl]acetate

C18H24F3NO5 — CID 71539069

IUPAC2,2,2-trifluoroethyl 2-[4-[2-(diethylamino)-2-oxoethoxy]-3-ethoxyphenyl]acetate
SMILESCCOc1cc(CC(=O)OCC(F)(F)F)ccc1OCC(=O)N(CC)CC
InChIInChI=1S/C18H24F3NO5/c1-4-22(5-2)16(23)11-26-14-8-7-13(9-15(14)25-6-3)10-17(24)27-12-18(19,20)21/h7-9H,4-6,10-12H2,1-3H3
InChIKeyXPEVFXWYLDXVJS-UHFFFAOYSA-N
MW391.39 g/mol
LogP2.98
Rot. Bonds10

About 2,2,2-trifluoroethyl 2-[4-[2-(diethylamino)-2-oxoethoxy]-3-ethoxyphenyl]acetate

2,2,2-trifluoroethyl 2-[4-[2-(diethylamino)-2-oxoethoxy]-3-ethoxyphenyl]acetate (PubChem CID 71539069) has the molecular formula C18H24F3NO5 and a molecular weight of 391.39 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 2-[4-[2-(diethylamino)-2-oxoethoxy]-3-ethoxyphenyl]acetate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 2-[4-[2-(diethylamino)-2-oxoethoxy]-3-ethoxyphenyl]acetate
PubChem CID71539069
Molecular FormulaC18H24F3NO5
Molecular Weight391.39 g/mol
Exact Mass391.16
IUPAC Name2,2,2-trifluoroethyl 2-[4-[2-(diethylamino)-2-oxoethoxy]-3-ethoxyphenyl]acetate
SMILESCCOc1cc(CC(=O)OCC(F)(F)F)ccc1OCC(=O)N(CC)CC
InChIInChI=1S/C18H24F3NO5/c1-4-22(5-2)16(23)11-26-14-8-7-13(9-15(14)25-6-3)10-17(24)27-12-18(19,20)21/h7-9H,4-6,10-12H2,1-3H3
InChIKeyXPEVFXWYLDXVJS-UHFFFAOYSA-N
XLogP2.98
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.39
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 2-[4-[2-(diethylamino)-2-oxoethoxy]-3-ethoxyphenyl]acetate?
The IUPAC name of 2,2,2-trifluoroethyl 2-[4-[2-(diethylamino)-2-oxoethoxy]-3-ethoxyphenyl]acetate (CID 71539069) is 2,2,2-trifluoroethyl 2-[4-[2-(diethylamino)-2-oxoethoxy]-3-ethoxyphenyl]acetate.
What is the SMILES notation for 2,2,2-trifluoroethyl 2-[4-[2-(diethylamino)-2-oxoethoxy]-3-ethoxyphenyl]acetate?
The canonical SMILES for 2,2,2-trifluoroethyl 2-[4-[2-(diethylamino)-2-oxoethoxy]-3-ethoxyphenyl]acetate is CCOc1cc(CC(=O)OCC(F)(F)F)ccc1OCC(=O)N(CC)CC.
What is the InChIKey of 2,2,2-trifluoroethyl 2-[4-[2-(diethylamino)-2-oxoethoxy]-3-ethoxyphenyl]acetate?
The InChIKey is XPEVFXWYLDXVJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F3NO5/c1-4-22(5-2)16(23)11-26-14-8-7-13(9-15(14)25-6-3)10-17(24)27-12-18(19,20)21/h7-9H,4-6,10-12H2,1-3H3.
What are the key properties of 2,2,2-trifluoroethyl 2-[4-[2-(diethylamino)-2-oxoethoxy]-3-ethoxyphenyl]acetate?
2,2,2-trifluoroethyl 2-[4-[2-(diethylamino)-2-oxoethoxy]-3-ethoxyphenyl]acetate has a molecular weight of 391.39 g/mol, XLogP of 2.98, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 2-[4-[2-(diethylamino)-2-oxoethoxy]-3-ethoxyphenyl]acetate is sourced from PubChem (CID 71539069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).