ethyl 2-[4-[ethoxycarbonyl(ethyl)amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate

C16H20F3NO5 — CID 2829560

IUPACethyl 2-[4-[ethoxycarbonyl(ethyl)amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate
SMILESCCOC(=O)N(CC)c1ccc(C(O)(C(=O)OCC)C(F)(F)F)cc1
InChIInChI=1S/C16H20F3NO5/c1-4-20(14(22)25-6-3)12-9-7-11(8-10-12)15(23,16(17,18)19)13(21)24-5-2/h7-10,23H,4-6H2,1-3H3
InChIKeyWEKRDEAIVQJPIK-UHFFFAOYSA-N
MW363.33 g/mol
LogP2.98
Rot. Bonds6

About ethyl 2-[4-[ethoxycarbonyl(ethyl)amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate

ethyl 2-[4-[ethoxycarbonyl(ethyl)amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate (PubChem CID 2829560) has the molecular formula C16H20F3NO5 and a molecular weight of 363.33 g/mol. Its IUPAC name is ethyl 2-[4-[ethoxycarbonyl(ethyl)amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate.

Molecular Properties

Compound Nameethyl 2-[4-[ethoxycarbonyl(ethyl)amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate
PubChem CID2829560
Molecular FormulaC16H20F3NO5
Molecular Weight363.33 g/mol
Exact Mass363.13
IUPAC Nameethyl 2-[4-[ethoxycarbonyl(ethyl)amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate
SMILESCCOC(=O)N(CC)c1ccc(C(O)(C(=O)OCC)C(F)(F)F)cc1
InChIInChI=1S/C16H20F3NO5/c1-4-20(14(22)25-6-3)12-9-7-11(8-10-12)15(23,16(17,18)19)13(21)24-5-2/h7-10,23H,4-6H2,1-3H3
InChIKeyWEKRDEAIVQJPIK-UHFFFAOYSA-N
XLogP2.98
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.33
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[ethoxycarbonyl(ethyl)amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate?
The IUPAC name of ethyl 2-[4-[ethoxycarbonyl(ethyl)amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate (CID 2829560) is ethyl 2-[4-[ethoxycarbonyl(ethyl)amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate.
What is the SMILES notation for ethyl 2-[4-[ethoxycarbonyl(ethyl)amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate?
The canonical SMILES for ethyl 2-[4-[ethoxycarbonyl(ethyl)amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate is CCOC(=O)N(CC)c1ccc(C(O)(C(=O)OCC)C(F)(F)F)cc1.
What is the InChIKey of ethyl 2-[4-[ethoxycarbonyl(ethyl)amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate?
The InChIKey is WEKRDEAIVQJPIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3NO5/c1-4-20(14(22)25-6-3)12-9-7-11(8-10-12)15(23,16(17,18)19)13(21)24-5-2/h7-10,23H,4-6H2,1-3H3.
What are the key properties of ethyl 2-[4-[ethoxycarbonyl(ethyl)amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate?
ethyl 2-[4-[ethoxycarbonyl(ethyl)amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate has a molecular weight of 363.33 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[ethoxycarbonyl(ethyl)amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate is sourced from PubChem (CID 2829560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).