2,2,2-trifluoroethyl 2-[4-[2-(diethylamino)-2-oxoethoxy]-3-ethoxy-5-fluorophenyl]acetate

C18H23F4NO5 — CID 118719716

IUPAC2,2,2-trifluoroethyl 2-[4-[2-(diethylamino)-2-oxoethoxy]-3-ethoxy-5-fluorophenyl]acetate
SMILESCCOc1cc(CC(=O)OCC(F)(F)F)cc(F)c1OCC(=O)N(CC)CC
InChIInChI=1S/C18H23F4NO5/c1-4-23(5-2)15(24)10-27-17-13(19)7-12(8-14(17)26-6-3)9-16(25)28-11-18(20,21)22/h7-8H,4-6,9-11H2,1-3H3
InChIKeyKEMQQBPWPADRHV-UHFFFAOYSA-N
MW409.38 g/mol
LogP3.12
Rot. Bonds10

About 2,2,2-trifluoroethyl 2-[4-[2-(diethylamino)-2-oxoethoxy]-3-ethoxy-5-fluorophenyl]acetate

2,2,2-trifluoroethyl 2-[4-[2-(diethylamino)-2-oxoethoxy]-3-ethoxy-5-fluorophenyl]acetate (PubChem CID 118719716) has the molecular formula C18H23F4NO5 and a molecular weight of 409.38 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 2-[4-[2-(diethylamino)-2-oxoethoxy]-3-ethoxy-5-fluorophenyl]acetate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 2-[4-[2-(diethylamino)-2-oxoethoxy]-3-ethoxy-5-fluorophenyl]acetate
PubChem CID118719716
Molecular FormulaC18H23F4NO5
Molecular Weight409.38 g/mol
Exact Mass409.15
IUPAC Name2,2,2-trifluoroethyl 2-[4-[2-(diethylamino)-2-oxoethoxy]-3-ethoxy-5-fluorophenyl]acetate
SMILESCCOc1cc(CC(=O)OCC(F)(F)F)cc(F)c1OCC(=O)N(CC)CC
InChIInChI=1S/C18H23F4NO5/c1-4-23(5-2)15(24)10-27-17-13(19)7-12(8-14(17)26-6-3)9-16(25)28-11-18(20,21)22/h7-8H,4-6,9-11H2,1-3H3
InChIKeyKEMQQBPWPADRHV-UHFFFAOYSA-N
XLogP3.12
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.38
LogP ≤ 53.12
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-ethoxy-5-fluorophenyl]acetate?
The IUPAC name of 2,2,2-trifluoroethyl 2-[4-[2-(diethylamino)-2-oxoethoxy]-3-ethoxy-5-fluorophenyl]acetate (CID 118719716) is 2,2,2-trifluoroethyl 2-[4-[2-(diethylamino)-2-oxoethoxy]-3-ethoxy-5-fluorophenyl]acetate.
What is the SMILES notation for 2,2,2-trifluoroethyl 2-[4-[2-(diethylamino)-2-oxoethoxy]-3-ethoxy-5-fluorophenyl]acetate?
The canonical SMILES for 2,2,2-trifluoroethyl 2-[4-[2-(diethylamino)-2-oxoethoxy]-3-ethoxy-5-fluorophenyl]acetate is CCOc1cc(CC(=O)OCC(F)(F)F)cc(F)c1OCC(=O)N(CC)CC.
What is the InChIKey of 2,2,2-trifluoroethyl 2-[4-[2-(diethylamino)-2-oxoethoxy]-3-ethoxy-5-fluorophenyl]acetate?
The InChIKey is KEMQQBPWPADRHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F4NO5/c1-4-23(5-2)15(24)10-27-17-13(19)7-12(8-14(17)26-6-3)9-16(25)28-11-18(20,21)22/h7-8H,4-6,9-11H2,1-3H3.
What are the key properties of 2,2,2-trifluoroethyl 2-[4-[2-(diethylamino)-2-oxoethoxy]-3-ethoxy-5-fluorophenyl]acetate?
2,2,2-trifluoroethyl 2-[4-[2-(diethylamino)-2-oxoethoxy]-3-ethoxy-5-fluorophenyl]acetate has a molecular weight of 409.38 g/mol, XLogP of 3.12, 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-ethoxy-5-fluorophenyl]acetate is sourced from PubChem (CID 118719716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).