methyl 2-[2-amino-3-(trifluoromethoxy)phenyl]butanoate

C12H14F3NO3 — CID 106987838

IUPACmethyl 2-[2-amino-3-(trifluoromethoxy)phenyl]butanoate
SMILESCCC(C(=O)OC)c1cccc(OC(F)(F)F)c1N
InChIInChI=1S/C12H14F3NO3/c1-3-7(11(17)18-2)8-5-4-6-9(10(8)16)19-12(13,14)15/h4-7H,3,16H2,1-2H3
InChIKeyWLTYZASKKAURDR-UHFFFAOYSA-N
MW277.24 g/mol
LogP2.83
Rot. Bonds4

About methyl 2-[2-amino-3-(trifluoromethoxy)phenyl]butanoate

methyl 2-[2-amino-3-(trifluoromethoxy)phenyl]butanoate (PubChem CID 106987838) has the molecular formula C12H14F3NO3 and a molecular weight of 277.24 g/mol. Its IUPAC name is methyl 2-[2-amino-3-(trifluoromethoxy)phenyl]butanoate.

Molecular Properties

Compound Namemethyl 2-[2-amino-3-(trifluoromethoxy)phenyl]butanoate
PubChem CID106987838
Molecular FormulaC12H14F3NO3
Molecular Weight277.24 g/mol
Exact Mass277.09
IUPAC Namemethyl 2-[2-amino-3-(trifluoromethoxy)phenyl]butanoate
SMILESCCC(C(=O)OC)c1cccc(OC(F)(F)F)c1N
InChIInChI=1S/C12H14F3NO3/c1-3-7(11(17)18-2)8-5-4-6-9(10(8)16)19-12(13,14)15/h4-7H,3,16H2,1-2H3
InChIKeyWLTYZASKKAURDR-UHFFFAOYSA-N
XLogP2.83
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.24
LogP ≤ 52.83
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

2-[2-amino-3-(trifluoromethoxy)phenyl]butanoic acid
CID 106988052
methyl 2-amino-4-[2-(trifluoromethoxy)phenyl]hexanoate
CID 174512723
methyl 2-amino-2-[2-(trifluoromethoxy)phenyl]acetate
CID 60795431
methyl 3-methyl-2-[2-(trifluoromethoxy)phenyl]butanoate
CID 55071882
[2-(trifluoromethoxy)phenyl] 2-ethylbutanoate
CID 118039984
methyl (2S)-2-amino-2-[2-hydroxy-3-(trifluoromethoxy)phenyl]acetate;hydrochloride
CID 171258855
methyl 2-(2-methylsulfonyloxyphenyl)butanoate
CID 87442000
ethyl 2-methoxy-6-(trifluoromethoxy)benzoate
CID 170997101
ethyl 2-[2-(trifluoromethoxy)phenyl]pentanoate
CID 83043039
(2S)-2-amino-N-[2-(trifluoromethoxy)phenyl]butanamide;hydrochloride
CID 119275178
methyl 2-(2-amino-3,5-difluorophenyl)butanoate
CID 106987849
methyl (3R)-3-amino-3-[2-(trifluoromethoxy)phenyl]propanoate;hydrochloride
CID 171249783

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-amino-3-(trifluoromethoxy)phenyl]butanoate?
The IUPAC name of methyl 2-[2-amino-3-(trifluoromethoxy)phenyl]butanoate (CID 106987838) is methyl 2-[2-amino-3-(trifluoromethoxy)phenyl]butanoate.
What is the SMILES notation for methyl 2-[2-amino-3-(trifluoromethoxy)phenyl]butanoate?
The canonical SMILES for methyl 2-[2-amino-3-(trifluoromethoxy)phenyl]butanoate is CCC(C(=O)OC)c1cccc(OC(F)(F)F)c1N.
What is the InChIKey of methyl 2-[2-amino-3-(trifluoromethoxy)phenyl]butanoate?
The InChIKey is WLTYZASKKAURDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NO3/c1-3-7(11(17)18-2)8-5-4-6-9(10(8)16)19-12(13,14)15/h4-7H,3,16H2,1-2H3.
What are the key properties of methyl 2-[2-amino-3-(trifluoromethoxy)phenyl]butanoate?
methyl 2-[2-amino-3-(trifluoromethoxy)phenyl]butanoate has a molecular weight of 277.24 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-amino-3-(trifluoromethoxy)phenyl]butanoate is sourced from PubChem (CID 106987838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).