methyl 3-(3,5-difluoro-4-hydroxyphenyl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate

C12H10F5NO4 — CID 588835

IUPACmethyl 3-(3,5-difluoro-4-hydroxyphenyl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate
SMILESCOC(=O)C(Cc1cc(F)c(O)c(F)c1)NC(=O)C(F)(F)F
InChIInChI=1S/C12H10F5NO4/c1-22-10(20)8(18-11(21)12(15,16)17)4-5-2-6(13)9(19)7(14)3-5/h2-3,8,19H,4H2,1H3,(H,18,21)
InChIKeyRSGJVYJJGURDGS-UHFFFAOYSA-N
MW327.21 g/mol
LogP1.43
Rot. Bonds4

About methyl 3-(3,5-difluoro-4-hydroxyphenyl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate

methyl 3-(3,5-difluoro-4-hydroxyphenyl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate (PubChem CID 588835) has the molecular formula C12H10F5NO4 and a molecular weight of 327.21 g/mol. Its IUPAC name is methyl 3-(3,5-difluoro-4-hydroxyphenyl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-(3,5-difluoro-4-hydroxyphenyl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate
PubChem CID588835
Molecular FormulaC12H10F5NO4
Molecular Weight327.21 g/mol
Exact Mass327.05
IUPAC Namemethyl 3-(3,5-difluoro-4-hydroxyphenyl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate
SMILESCOC(=O)C(Cc1cc(F)c(O)c(F)c1)NC(=O)C(F)(F)F
InChIInChI=1S/C12H10F5NO4/c1-22-10(20)8(18-11(21)12(15,16)17)4-5-2-6(13)9(19)7(14)3-5/h2-3,8,19H,4H2,1H3,(H,18,21)
InChIKeyRSGJVYJJGURDGS-UHFFFAOYSA-N
XLogP1.43
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.21
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(3,5-difluoro-4-hydroxyphenyl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate?
The IUPAC name of methyl 3-(3,5-difluoro-4-hydroxyphenyl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate (CID 588835) is methyl 3-(3,5-difluoro-4-hydroxyphenyl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate.
What is the SMILES notation for methyl 3-(3,5-difluoro-4-hydroxyphenyl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate?
The canonical SMILES for methyl 3-(3,5-difluoro-4-hydroxyphenyl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate is COC(=O)C(Cc1cc(F)c(O)c(F)c1)NC(=O)C(F)(F)F.
What is the InChIKey of methyl 3-(3,5-difluoro-4-hydroxyphenyl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate?
The InChIKey is RSGJVYJJGURDGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F5NO4/c1-22-10(20)8(18-11(21)12(15,16)17)4-5-2-6(13)9(19)7(14)3-5/h2-3,8,19H,4H2,1H3,(H,18,21).
What are the key properties of methyl 3-(3,5-difluoro-4-hydroxyphenyl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate?
methyl 3-(3,5-difluoro-4-hydroxyphenyl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate has a molecular weight of 327.21 g/mol, XLogP of 1.43, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3,5-difluoro-4-hydroxyphenyl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate is sourced from PubChem (CID 588835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).