methyl 2-[4-amino-2-(2,2,2-trifluoroethoxy)phenyl]acetate;hydrochloride

C11H13ClF3NO3 — CID 18700149

IUPACmethyl 2-[4-amino-2-(2,2,2-trifluoroethoxy)phenyl]acetate;hydrochloride
SMILESCOC(=O)Cc1ccc(N)cc1OCC(F)(F)F.Cl
InChIInChI=1S/C11H12F3NO3.ClH/c1-17-10(16)4-7-2-3-8(15)5-9(7)18-6-11(12,13)14;/h2-3,5H,4,6,15H2,1H3;1H
InChIKeyPWUBNUUNYACMGU-UHFFFAOYSA-N
MW299.68 g/mol
LogP2.35
Rot. Bonds4

About methyl 2-[4-amino-2-(2,2,2-trifluoroethoxy)phenyl]acetate;hydrochloride

methyl 2-[4-amino-2-(2,2,2-trifluoroethoxy)phenyl]acetate;hydrochloride (PubChem CID 18700149) has the molecular formula C11H13ClF3NO3 and a molecular weight of 299.68 g/mol. Its IUPAC name is methyl 2-[4-amino-2-(2,2,2-trifluoroethoxy)phenyl]acetate;hydrochloride.

Molecular Properties

Compound Namemethyl 2-[4-amino-2-(2,2,2-trifluoroethoxy)phenyl]acetate;hydrochloride
PubChem CID18700149
Molecular FormulaC11H13ClF3NO3
Molecular Weight299.68 g/mol
Exact Mass299.05
IUPAC Namemethyl 2-[4-amino-2-(2,2,2-trifluoroethoxy)phenyl]acetate;hydrochloride
SMILESCOC(=O)Cc1ccc(N)cc1OCC(F)(F)F.Cl
InChIInChI=1S/C11H12F3NO3.ClH/c1-17-10(16)4-7-2-3-8(15)5-9(7)18-6-11(12,13)14;/h2-3,5H,4,6,15H2,1H3;1H
InChIKeyPWUBNUUNYACMGU-UHFFFAOYSA-N
XLogP2.35
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.68
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-amino-2-(2,2,2-trifluoroethoxy)phenyl]acetate;hydrochloride?
The IUPAC name of methyl 2-[4-amino-2-(2,2,2-trifluoroethoxy)phenyl]acetate;hydrochloride (CID 18700149) is methyl 2-[4-amino-2-(2,2,2-trifluoroethoxy)phenyl]acetate;hydrochloride.
What is the SMILES notation for methyl 2-[4-amino-2-(2,2,2-trifluoroethoxy)phenyl]acetate;hydrochloride?
The canonical SMILES for methyl 2-[4-amino-2-(2,2,2-trifluoroethoxy)phenyl]acetate;hydrochloride is COC(=O)Cc1ccc(N)cc1OCC(F)(F)F.Cl.
What is the InChIKey of methyl 2-[4-amino-2-(2,2,2-trifluoroethoxy)phenyl]acetate;hydrochloride?
The InChIKey is PWUBNUUNYACMGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3NO3.ClH/c1-17-10(16)4-7-2-3-8(15)5-9(7)18-6-11(12,13)14;/h2-3,5H,4,6,15H2,1H3;1H.
What are the key properties of methyl 2-[4-amino-2-(2,2,2-trifluoroethoxy)phenyl]acetate;hydrochloride?
methyl 2-[4-amino-2-(2,2,2-trifluoroethoxy)phenyl]acetate;hydrochloride has a molecular weight of 299.68 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-amino-2-(2,2,2-trifluoroethoxy)phenyl]acetate;hydrochloride is sourced from PubChem (CID 18700149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).