methyl 2-[3-[1-hydroxy-2-[(2,2,2-trifluoroacetyl)amino]ethyl]phenyl]acetate

C13H14F3NO4 — CID 14536954

IUPACmethyl 2-[3-[1-hydroxy-2-[(2,2,2-trifluoroacetyl)amino]ethyl]phenyl]acetate
SMILESCOC(=O)Cc1cccc(C(O)CNC(=O)C(F)(F)F)c1
InChIInChI=1S/C13H14F3NO4/c1-21-11(19)6-8-3-2-4-9(5-8)10(18)7-17-12(20)13(14,15)16/h2-5,10,18H,6-7H2,1H3,(H,17,20)
InChIKeyJQRGEELQSWADBD-UHFFFAOYSA-N
MW305.25 g/mol
LogP1.11
Rot. Bonds5

About methyl 2-[3-[1-hydroxy-2-[(2,2,2-trifluoroacetyl)amino]ethyl]phenyl]acetate

methyl 2-[3-[1-hydroxy-2-[(2,2,2-trifluoroacetyl)amino]ethyl]phenyl]acetate (PubChem CID 14536954) has the molecular formula C13H14F3NO4 and a molecular weight of 305.25 g/mol. Its IUPAC name is methyl 2-[3-[1-hydroxy-2-[(2,2,2-trifluoroacetyl)amino]ethyl]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-[1-hydroxy-2-[(2,2,2-trifluoroacetyl)amino]ethyl]phenyl]acetate
PubChem CID14536954
Molecular FormulaC13H14F3NO4
Molecular Weight305.25 g/mol
Exact Mass305.09
IUPAC Namemethyl 2-[3-[1-hydroxy-2-[(2,2,2-trifluoroacetyl)amino]ethyl]phenyl]acetate
SMILESCOC(=O)Cc1cccc(C(O)CNC(=O)C(F)(F)F)c1
InChIInChI=1S/C13H14F3NO4/c1-21-11(19)6-8-3-2-4-9(5-8)10(18)7-17-12(20)13(14,15)16/h2-5,10,18H,6-7H2,1H3,(H,17,20)
InChIKeyJQRGEELQSWADBD-UHFFFAOYSA-N
XLogP1.11
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.25
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-hydroxy-2-phenylethyl)-2-(4-methylphenyl)acetamide
CID 5079333
N-(3-(4-Carbomethoxyphenyl)propyl)-2-hydroxy-2-(3-trifluoromethylphenyl)ethanamine
CID 20501352
Methyl 2-[4-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]phenyl]-2-methylpropanoate;hydrobromide
CID 44522717
2-hydroxy-N-methyl-2-phenylacetamide
CID 572063
(S)-5,5-Difluoro-3-[(S)-2-((R)-2-hydroxy-2-phenyl-acetylamino)-4-methyl-pentanoylamino]-2-oxo-pentanoic acid
CID 497453
N-[2-hydroxy-2-(3-methylphenyl)ethyl]tetradecanamide
CID 71449426
N-(2-hydroxy-2-phenylethyl)tetradecanamide
CID 71454780
N-[2-hydroxy-2-(4-methylphenyl)ethyl]tetradecanamide
CID 71454782
N-[2-hydroxy-2-(4-propylphenyl)ethyl]tetradecanamide
CID 71458405
N-[2-(4-ethylphenyl)-2-hydroxyethyl]tetradecanamide
CID 71460247
(2R)-2-hydroxy-N-pentadecyl-2-phenylacetamide
CID 132547272
(S)-2-Hydroxy-N-methyl-2-phenylacetamide
CID 12281461

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[1-hydroxy-2-[(2,2,2-trifluoroacetyl)amino]ethyl]phenyl]acetate?
The IUPAC name of methyl 2-[3-[1-hydroxy-2-[(2,2,2-trifluoroacetyl)amino]ethyl]phenyl]acetate (CID 14536954) is methyl 2-[3-[1-hydroxy-2-[(2,2,2-trifluoroacetyl)amino]ethyl]phenyl]acetate.
What is the SMILES notation for methyl 2-[3-[1-hydroxy-2-[(2,2,2-trifluoroacetyl)amino]ethyl]phenyl]acetate?
The canonical SMILES for methyl 2-[3-[1-hydroxy-2-[(2,2,2-trifluoroacetyl)amino]ethyl]phenyl]acetate is COC(=O)Cc1cccc(C(O)CNC(=O)C(F)(F)F)c1.
What is the InChIKey of methyl 2-[3-[1-hydroxy-2-[(2,2,2-trifluoroacetyl)amino]ethyl]phenyl]acetate?
The InChIKey is JQRGEELQSWADBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NO4/c1-21-11(19)6-8-3-2-4-9(5-8)10(18)7-17-12(20)13(14,15)16/h2-5,10,18H,6-7H2,1H3,(H,17,20).
What are the key properties of methyl 2-[3-[1-hydroxy-2-[(2,2,2-trifluoroacetyl)amino]ethyl]phenyl]acetate?
methyl 2-[3-[1-hydroxy-2-[(2,2,2-trifluoroacetyl)amino]ethyl]phenyl]acetate has a molecular weight of 305.25 g/mol, XLogP of 1.11, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[1-hydroxy-2-[(2,2,2-trifluoroacetyl)amino]ethyl]phenyl]acetate is sourced from PubChem (CID 14536954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).