methyl 3,3,3-trifluoro-2-hydroxy-2-[4-[methyl(methylcarbamoyl)amino]phenyl]propanoate

C13H15F3N2O4 — CID 3801673

IUPACmethyl 3,3,3-trifluoro-2-hydroxy-2-[4-[methyl(methylcarbamoyl)amino]phenyl]propanoate
SMILESCNC(=O)N(C)c1ccc(C(O)(C(=O)OC)C(F)(F)F)cc1
InChIInChI=1S/C13H15F3N2O4/c1-17-11(20)18(2)9-6-4-8(5-7-9)12(21,10(19)22-3)13(14,15)16/h4-7,21H,1-3H3,(H,17,20)
InChIKeyPTFPCGDKFNGNJT-UHFFFAOYSA-N
MW320.27 g/mol
LogP1.39
Rot. Bonds3

About methyl 3,3,3-trifluoro-2-hydroxy-2-[4-[methyl(methylcarbamoyl)amino]phenyl]propanoate

methyl 3,3,3-trifluoro-2-hydroxy-2-[4-[methyl(methylcarbamoyl)amino]phenyl]propanoate (PubChem CID 3801673) has the molecular formula C13H15F3N2O4 and a molecular weight of 320.27 g/mol. Its IUPAC name is methyl 3,3,3-trifluoro-2-hydroxy-2-[4-[methyl(methylcarbamoyl)amino]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3,3,3-trifluoro-2-hydroxy-2-[4-[methyl(methylcarbamoyl)amino]phenyl]propanoate
PubChem CID3801673
Molecular FormulaC13H15F3N2O4
Molecular Weight320.27 g/mol
Exact Mass320.10
IUPAC Namemethyl 3,3,3-trifluoro-2-hydroxy-2-[4-[methyl(methylcarbamoyl)amino]phenyl]propanoate
SMILESCNC(=O)N(C)c1ccc(C(O)(C(=O)OC)C(F)(F)F)cc1
InChIInChI=1S/C13H15F3N2O4/c1-17-11(20)18(2)9-6-4-8(5-7-9)12(21,10(19)22-3)13(14,15)16/h4-7,21H,1-3H3,(H,17,20)
InChIKeyPTFPCGDKFNGNJT-UHFFFAOYSA-N
XLogP1.39
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.27
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3,3,3-trifluoro-2-hydroxy-2-[4-[methyl(methylcarbamoyl)amino]phenyl]propanoate?
The IUPAC name of methyl 3,3,3-trifluoro-2-hydroxy-2-[4-[methyl(methylcarbamoyl)amino]phenyl]propanoate (CID 3801673) is methyl 3,3,3-trifluoro-2-hydroxy-2-[4-[methyl(methylcarbamoyl)amino]phenyl]propanoate.
What is the SMILES notation for methyl 3,3,3-trifluoro-2-hydroxy-2-[4-[methyl(methylcarbamoyl)amino]phenyl]propanoate?
The canonical SMILES for methyl 3,3,3-trifluoro-2-hydroxy-2-[4-[methyl(methylcarbamoyl)amino]phenyl]propanoate is CNC(=O)N(C)c1ccc(C(O)(C(=O)OC)C(F)(F)F)cc1.
What is the InChIKey of methyl 3,3,3-trifluoro-2-hydroxy-2-[4-[methyl(methylcarbamoyl)amino]phenyl]propanoate?
The InChIKey is PTFPCGDKFNGNJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N2O4/c1-17-11(20)18(2)9-6-4-8(5-7-9)12(21,10(19)22-3)13(14,15)16/h4-7,21H,1-3H3,(H,17,20).
What are the key properties of methyl 3,3,3-trifluoro-2-hydroxy-2-[4-[methyl(methylcarbamoyl)amino]phenyl]propanoate?
methyl 3,3,3-trifluoro-2-hydroxy-2-[4-[methyl(methylcarbamoyl)amino]phenyl]propanoate has a molecular weight of 320.27 g/mol, XLogP of 1.39, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,3,3-trifluoro-2-hydroxy-2-[4-[methyl(methylcarbamoyl)amino]phenyl]propanoate is sourced from PubChem (CID 3801673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).