methyl 3-[2-amino-4-(trifluoromethyl)phenoxy]propanoate

C11H12F3NO3 — CID 82007655

IUPACmethyl 3-[2-amino-4-(trifluoromethyl)phenoxy]propanoate
SMILESCOC(=O)CCOc1ccc(C(F)(F)F)cc1N
InChIInChI=1S/C11H12F3NO3/c1-17-10(16)4-5-18-9-3-2-7(6-8(9)15)11(12,13)14/h2-3,6H,4-5,15H2,1H3
InChIKeyIKZSKVLEKZUDIC-UHFFFAOYSA-N
MW263.21 g/mol
LogP2.23
Rot. Bonds4

About methyl 3-[2-amino-4-(trifluoromethyl)phenoxy]propanoate

methyl 3-[2-amino-4-(trifluoromethyl)phenoxy]propanoate (PubChem CID 82007655) has the molecular formula C11H12F3NO3 and a molecular weight of 263.21 g/mol. Its IUPAC name is methyl 3-[2-amino-4-(trifluoromethyl)phenoxy]propanoate.

Molecular Properties

Compound Namemethyl 3-[2-amino-4-(trifluoromethyl)phenoxy]propanoate
PubChem CID82007655
Molecular FormulaC11H12F3NO3
Molecular Weight263.21 g/mol
Exact Mass263.08
IUPAC Namemethyl 3-[2-amino-4-(trifluoromethyl)phenoxy]propanoate
SMILESCOC(=O)CCOc1ccc(C(F)(F)F)cc1N
InChIInChI=1S/C11H12F3NO3/c1-17-10(16)4-5-18-9-3-2-7(6-8(9)15)11(12,13)14/h2-3,6H,4-5,15H2,1H3
InChIKeyIKZSKVLEKZUDIC-UHFFFAOYSA-N
XLogP2.23
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.21
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[2-amino-4-(trifluoromethyl)phenoxy]-N-methylbutanamide
CID 82007494
methyl 3-[4-chlorosulfonyl-2-(trifluoromethyl)phenoxy]propanoate
CID 150632807
methyl 2-(4-methoxy-4-oxobutoxy)-4-(trifluoromethyl)benzoate
CID 59845787
methyl 3-[4-(2-aminoethyl)-2-(trifluoromethyl)phenoxy]propanoate
CID 63949541
methyl 3-(5-amino-2-methoxyphenoxy)propanoate
CID 63948668
2-[2-(2-methylpropoxy)ethoxy]-5-(trifluoromethyl)aniline
CID 106446774
methyl 2-[2-ethoxy-5-(trifluoromethyl)phenyl]acetate
CID 82646434
2-[2-(3-methylbutoxy)ethoxy]-5-(trifluoromethyl)aniline
CID 82008322
methyl 4-[3-(2-aminophenoxy)propanoyloxy]butanoate
CID 61314466
2-[2-amino-4-(trifluoromethyl)phenoxy]-1-pyrrolidin-1-ylethanone
CID 82007821
5-(trifluoromethyl)-2-[(3,4,5-trimethoxyphenyl)methoxy]aniline
CID 19627067
2-[(2-methoxyphenyl)methoxy]-5-(trifluoromethyl)aniline
CID 19627063

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-amino-4-(trifluoromethyl)phenoxy]propanoate?
The IUPAC name of methyl 3-[2-amino-4-(trifluoromethyl)phenoxy]propanoate (CID 82007655) is methyl 3-[2-amino-4-(trifluoromethyl)phenoxy]propanoate.
What is the SMILES notation for methyl 3-[2-amino-4-(trifluoromethyl)phenoxy]propanoate?
The canonical SMILES for methyl 3-[2-amino-4-(trifluoromethyl)phenoxy]propanoate is COC(=O)CCOc1ccc(C(F)(F)F)cc1N.
What is the InChIKey of methyl 3-[2-amino-4-(trifluoromethyl)phenoxy]propanoate?
The InChIKey is IKZSKVLEKZUDIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3NO3/c1-17-10(16)4-5-18-9-3-2-7(6-8(9)15)11(12,13)14/h2-3,6H,4-5,15H2,1H3.
What are the key properties of methyl 3-[2-amino-4-(trifluoromethyl)phenoxy]propanoate?
methyl 3-[2-amino-4-(trifluoromethyl)phenoxy]propanoate has a molecular weight of 263.21 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-amino-4-(trifluoromethyl)phenoxy]propanoate is sourced from PubChem (CID 82007655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).