2,2,2-trifluoroethyl 2-[4-[2-(diethylamino)-2-oxoethoxy]-3-fluoro-5-methoxyphenyl]acetate

C17H21F4NO5 — CID 118719711

IUPAC2,2,2-trifluoroethyl 2-[4-[2-(diethylamino)-2-oxoethoxy]-3-fluoro-5-methoxyphenyl]acetate
SMILESCCN(CC)C(=O)COc1c(F)cc(CC(=O)OCC(F)(F)F)cc1OC
InChIInChI=1S/C17H21F4NO5/c1-4-22(5-2)14(23)9-26-16-12(18)6-11(7-13(16)25-3)8-15(24)27-10-17(19,20)21/h6-7H,4-5,8-10H2,1-3H3
InChIKeyFBEBJIZRYUJSHQ-UHFFFAOYSA-N
MW395.35 g/mol
LogP2.73
Rot. Bonds9

About 2,2,2-trifluoroethyl 2-[4-[2-(diethylamino)-2-oxoethoxy]-3-fluoro-5-methoxyphenyl]acetate

2,2,2-trifluoroethyl 2-[4-[2-(diethylamino)-2-oxoethoxy]-3-fluoro-5-methoxyphenyl]acetate (PubChem CID 118719711) has the molecular formula C17H21F4NO5 and a molecular weight of 395.35 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 2-[4-[2-(diethylamino)-2-oxoethoxy]-3-fluoro-5-methoxyphenyl]acetate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 2-[4-[2-(diethylamino)-2-oxoethoxy]-3-fluoro-5-methoxyphenyl]acetate
PubChem CID118719711
Molecular FormulaC17H21F4NO5
Molecular Weight395.35 g/mol
Exact Mass395.14
IUPAC Name2,2,2-trifluoroethyl 2-[4-[2-(diethylamino)-2-oxoethoxy]-3-fluoro-5-methoxyphenyl]acetate
SMILESCCN(CC)C(=O)COc1c(F)cc(CC(=O)OCC(F)(F)F)cc1OC
InChIInChI=1S/C17H21F4NO5/c1-4-22(5-2)14(23)9-26-16-12(18)6-11(7-13(16)25-3)8-15(24)27-10-17(19,20)21/h6-7H,4-5,8-10H2,1-3H3
InChIKeyFBEBJIZRYUJSHQ-UHFFFAOYSA-N
XLogP2.73
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.35
LogP ≤ 52.73
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-fluoro-5-methoxyphenyl]acetate?
The IUPAC name of 2,2,2-trifluoroethyl 2-[4-[2-(diethylamino)-2-oxoethoxy]-3-fluoro-5-methoxyphenyl]acetate (CID 118719711) is 2,2,2-trifluoroethyl 2-[4-[2-(diethylamino)-2-oxoethoxy]-3-fluoro-5-methoxyphenyl]acetate.
What is the SMILES notation for 2,2,2-trifluoroethyl 2-[4-[2-(diethylamino)-2-oxoethoxy]-3-fluoro-5-methoxyphenyl]acetate?
The canonical SMILES for 2,2,2-trifluoroethyl 2-[4-[2-(diethylamino)-2-oxoethoxy]-3-fluoro-5-methoxyphenyl]acetate is CCN(CC)C(=O)COc1c(F)cc(CC(=O)OCC(F)(F)F)cc1OC.
What is the InChIKey of 2,2,2-trifluoroethyl 2-[4-[2-(diethylamino)-2-oxoethoxy]-3-fluoro-5-methoxyphenyl]acetate?
The InChIKey is FBEBJIZRYUJSHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F4NO5/c1-4-22(5-2)14(23)9-26-16-12(18)6-11(7-13(16)25-3)8-15(24)27-10-17(19,20)21/h6-7H,4-5,8-10H2,1-3H3.
What are the key properties of 2,2,2-trifluoroethyl 2-[4-[2-(diethylamino)-2-oxoethoxy]-3-fluoro-5-methoxyphenyl]acetate?
2,2,2-trifluoroethyl 2-[4-[2-(diethylamino)-2-oxoethoxy]-3-fluoro-5-methoxyphenyl]acetate has a molecular weight of 395.35 g/mol, XLogP of 2.73, 9 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-fluoro-5-methoxyphenyl]acetate is sourced from PubChem (CID 118719711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).