[2-amino-2-(3,5-difluorophenyl)propyl] 2-amino-2-methylpropanoate;2,2,2-trifluoroacetic acid

C15H19F5N2O4 — CID 66954947

IUPAC[2-amino-2-(3,5-difluorophenyl)propyl] 2-amino-2-methylpropanoate;2,2,2-trifluoroacetic acid
SMILESCC(C)(N)C(=O)OCC(C)(N)c1cc(F)cc(F)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C13H18F2N2O2.C2HF3O2/c1-12(2,16)11(18)19-7-13(3,17)8-4-9(14)6-10(15)5-8;3-2(4,5)1(6)7/h4-6H,7,16-17H2,1-3H3;(H,6,7)
InChIKeyABTGEQHMIYIQBO-UHFFFAOYSA-N
MW386.32 g/mol
LogP2.05
Rot. Bonds4

About [2-amino-2-(3,5-difluorophenyl)propyl] 2-amino-2-methylpropanoate;2,2,2-trifluoroacetic acid

[2-amino-2-(3,5-difluorophenyl)propyl] 2-amino-2-methylpropanoate;2,2,2-trifluoroacetic acid (PubChem CID 66954947) has the molecular formula C15H19F5N2O4 and a molecular weight of 386.32 g/mol. Its IUPAC name is [2-amino-2-(3,5-difluorophenyl)propyl] 2-amino-2-methylpropanoate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[2-amino-2-(3,5-difluorophenyl)propyl] 2-amino-2-methylpropanoate;2,2,2-trifluoroacetic acid
PubChem CID66954947
Molecular FormulaC15H19F5N2O4
Molecular Weight386.32 g/mol
Exact Mass386.13
IUPAC Name[2-amino-2-(3,5-difluorophenyl)propyl] 2-amino-2-methylpropanoate;2,2,2-trifluoroacetic acid
SMILESCC(C)(N)C(=O)OCC(C)(N)c1cc(F)cc(F)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C13H18F2N2O2.C2HF3O2/c1-12(2,16)11(18)19-7-13(3,17)8-4-9(14)6-10(15)5-8;3-2(4,5)1(6)7/h4-6H,7,16-17H2,1-3H3;(H,6,7)
InChIKeyABTGEQHMIYIQBO-UHFFFAOYSA-N
XLogP2.05
TPSA115.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.32
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-amino-2-(3,5-difluorophenyl)propyl] 2-amino-2-methylpropanoate;2,2,2-trifluoroacetic acid?
The IUPAC name of [2-amino-2-(3,5-difluorophenyl)propyl] 2-amino-2-methylpropanoate;2,2,2-trifluoroacetic acid (CID 66954947) is [2-amino-2-(3,5-difluorophenyl)propyl] 2-amino-2-methylpropanoate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [2-amino-2-(3,5-difluorophenyl)propyl] 2-amino-2-methylpropanoate;2,2,2-trifluoroacetic acid?
The canonical SMILES for [2-amino-2-(3,5-difluorophenyl)propyl] 2-amino-2-methylpropanoate;2,2,2-trifluoroacetic acid is CC(C)(N)C(=O)OCC(C)(N)c1cc(F)cc(F)c1.O=C(O)C(F)(F)F.
What is the InChIKey of [2-amino-2-(3,5-difluorophenyl)propyl] 2-amino-2-methylpropanoate;2,2,2-trifluoroacetic acid?
The InChIKey is ABTGEQHMIYIQBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F2N2O2.C2HF3O2/c1-12(2,16)11(18)19-7-13(3,17)8-4-9(14)6-10(15)5-8;3-2(4,5)1(6)7/h4-6H,7,16-17H2,1-3H3;(H,6,7).
What are the key properties of [2-amino-2-(3,5-difluorophenyl)propyl] 2-amino-2-methylpropanoate;2,2,2-trifluoroacetic acid?
[2-amino-2-(3,5-difluorophenyl)propyl] 2-amino-2-methylpropanoate;2,2,2-trifluoroacetic acid has a molecular weight of 386.32 g/mol, XLogP of 2.05, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-2-(3,5-difluorophenyl)propyl] 2-amino-2-methylpropanoate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 66954947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).