2,2,2-trifluoroethyl 3-[bis[3-oxo-3-(2,2,2-trifluoroethoxy)propyl]amino]propanoate

C15H18F9NO6 — CID 59013006

IUPAC2,2,2-trifluoroethyl 3-[bis[3-oxo-3-(2,2,2-trifluoroethoxy)propyl]amino]propanoate
SMILESO=C(CCN(CCC(=O)OCC(F)(F)F)CCC(=O)OCC(F)(F)F)OCC(F)(F)F
InChIInChI=1S/C15H18F9NO6/c16-13(17,18)7-29-10(26)1-4-25(5-2-11(27)30-8-14(19,20)21)6-3-12(28)31-9-15(22,23)24/h1-9H2
InChIKeyAXALOHWBXPHWEH-UHFFFAOYSA-N
MW479.29 g/mol
LogP2.78
Rot. Bonds12

About 2,2,2-trifluoroethyl 3-[bis[3-oxo-3-(2,2,2-trifluoroethoxy)propyl]amino]propanoate

2,2,2-trifluoroethyl 3-[bis[3-oxo-3-(2,2,2-trifluoroethoxy)propyl]amino]propanoate (PubChem CID 59013006) has the molecular formula C15H18F9NO6 and a molecular weight of 479.29 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 3-[bis[3-oxo-3-(2,2,2-trifluoroethoxy)propyl]amino]propanoate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 3-[bis[3-oxo-3-(2,2,2-trifluoroethoxy)propyl]amino]propanoate
PubChem CID59013006
Molecular FormulaC15H18F9NO6
Molecular Weight479.29 g/mol
Exact Mass479.10
IUPAC Name2,2,2-trifluoroethyl 3-[bis[3-oxo-3-(2,2,2-trifluoroethoxy)propyl]amino]propanoate
SMILESO=C(CCN(CCC(=O)OCC(F)(F)F)CCC(=O)OCC(F)(F)F)OCC(F)(F)F
InChIInChI=1S/C15H18F9NO6/c16-13(17,18)7-29-10(26)1-4-25(5-2-11(27)30-8-14(19,20)21)6-3-12(28)31-9-15(22,23)24/h1-9H2
InChIKeyAXALOHWBXPHWEH-UHFFFAOYSA-N
XLogP2.78
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.29
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 3-[bis[3-oxo-3-(2,2,2-trifluoroethoxy)propyl]amino]propanoate?
The IUPAC name of 2,2,2-trifluoroethyl 3-[bis[3-oxo-3-(2,2,2-trifluoroethoxy)propyl]amino]propanoate (CID 59013006) is 2,2,2-trifluoroethyl 3-[bis[3-oxo-3-(2,2,2-trifluoroethoxy)propyl]amino]propanoate.
What is the SMILES notation for 2,2,2-trifluoroethyl 3-[bis[3-oxo-3-(2,2,2-trifluoroethoxy)propyl]amino]propanoate?
The canonical SMILES for 2,2,2-trifluoroethyl 3-[bis[3-oxo-3-(2,2,2-trifluoroethoxy)propyl]amino]propanoate is O=C(CCN(CCC(=O)OCC(F)(F)F)CCC(=O)OCC(F)(F)F)OCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl 3-[bis[3-oxo-3-(2,2,2-trifluoroethoxy)propyl]amino]propanoate?
The InChIKey is AXALOHWBXPHWEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F9NO6/c16-13(17,18)7-29-10(26)1-4-25(5-2-11(27)30-8-14(19,20)21)6-3-12(28)31-9-15(22,23)24/h1-9H2.
What are the key properties of 2,2,2-trifluoroethyl 3-[bis[3-oxo-3-(2,2,2-trifluoroethoxy)propyl]amino]propanoate?
2,2,2-trifluoroethyl 3-[bis[3-oxo-3-(2,2,2-trifluoroethoxy)propyl]amino]propanoate has a molecular weight of 479.29 g/mol, XLogP of 2.78, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 3-[bis[3-oxo-3-(2,2,2-trifluoroethoxy)propyl]amino]propanoate is sourced from PubChem (CID 59013006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).