methyl 2-[ethyl-[2-[4,4,4-trifluoro-2,2-bis(2,2,2-trifluoroethyl)butoxy]acetyl]amino]acetate

C15H20F9NO4 — CID 58275072

IUPACmethyl 2-[ethyl-[2-[4,4,4-trifluoro-2,2-bis(2,2,2-trifluoroethyl)butoxy]acetyl]amino]acetate
SMILESCCN(CC(=O)OC)C(=O)COCC(CC(F)(F)F)(CC(F)(F)F)CC(F)(F)F
InChIInChI=1S/C15H20F9NO4/c1-3-25(4-11(27)28-2)10(26)5-29-9-12(6-13(16,17)18,7-14(19,20)21)8-15(22,23)24/h3-9H2,1-2H3
InChIKeyTWUIVFOVWGFLAO-UHFFFAOYSA-N
MW449.31 g/mol
LogP3.87
Rot. Bonds10

About methyl 2-[ethyl-[2-[4,4,4-trifluoro-2,2-bis(2,2,2-trifluoroethyl)butoxy]acetyl]amino]acetate

methyl 2-[ethyl-[2-[4,4,4-trifluoro-2,2-bis(2,2,2-trifluoroethyl)butoxy]acetyl]amino]acetate (PubChem CID 58275072) has the molecular formula C15H20F9NO4 and a molecular weight of 449.31 g/mol. Its IUPAC name is methyl 2-[ethyl-[2-[4,4,4-trifluoro-2,2-bis(2,2,2-trifluoroethyl)butoxy]acetyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[ethyl-[2-[4,4,4-trifluoro-2,2-bis(2,2,2-trifluoroethyl)butoxy]acetyl]amino]acetate
PubChem CID58275072
Molecular FormulaC15H20F9NO4
Molecular Weight449.31 g/mol
Exact Mass449.12
IUPAC Namemethyl 2-[ethyl-[2-[4,4,4-trifluoro-2,2-bis(2,2,2-trifluoroethyl)butoxy]acetyl]amino]acetate
SMILESCCN(CC(=O)OC)C(=O)COCC(CC(F)(F)F)(CC(F)(F)F)CC(F)(F)F
InChIInChI=1S/C15H20F9NO4/c1-3-25(4-11(27)28-2)10(26)5-29-9-12(6-13(16,17)18,7-14(19,20)21)8-15(22,23)24/h3-9H2,1-2H3
InChIKeyTWUIVFOVWGFLAO-UHFFFAOYSA-N
XLogP3.87
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.31
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[ethyl-[2-[4,4,4-trifluoro-2,2-bis(2,2,2-trifluoroethyl)butoxy]acetyl]amino]acetate?
The IUPAC name of methyl 2-[ethyl-[2-[4,4,4-trifluoro-2,2-bis(2,2,2-trifluoroethyl)butoxy]acetyl]amino]acetate (CID 58275072) is methyl 2-[ethyl-[2-[4,4,4-trifluoro-2,2-bis(2,2,2-trifluoroethyl)butoxy]acetyl]amino]acetate.
What is the SMILES notation for methyl 2-[ethyl-[2-[4,4,4-trifluoro-2,2-bis(2,2,2-trifluoroethyl)butoxy]acetyl]amino]acetate?
The canonical SMILES for methyl 2-[ethyl-[2-[4,4,4-trifluoro-2,2-bis(2,2,2-trifluoroethyl)butoxy]acetyl]amino]acetate is CCN(CC(=O)OC)C(=O)COCC(CC(F)(F)F)(CC(F)(F)F)CC(F)(F)F.
What is the InChIKey of methyl 2-[ethyl-[2-[4,4,4-trifluoro-2,2-bis(2,2,2-trifluoroethyl)butoxy]acetyl]amino]acetate?
The InChIKey is TWUIVFOVWGFLAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F9NO4/c1-3-25(4-11(27)28-2)10(26)5-29-9-12(6-13(16,17)18,7-14(19,20)21)8-15(22,23)24/h3-9H2,1-2H3.
What are the key properties of methyl 2-[ethyl-[2-[4,4,4-trifluoro-2,2-bis(2,2,2-trifluoroethyl)butoxy]acetyl]amino]acetate?
methyl 2-[ethyl-[2-[4,4,4-trifluoro-2,2-bis(2,2,2-trifluoroethyl)butoxy]acetyl]amino]acetate has a molecular weight of 449.31 g/mol, XLogP of 3.87, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[ethyl-[2-[4,4,4-trifluoro-2,2-bis(2,2,2-trifluoroethyl)butoxy]acetyl]amino]acetate is sourced from PubChem (CID 58275072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).