2,2,2-trifluoroethyl (2S)-2-(3-aminophenoxy)propanoate

C11H12F3NO3 — CID 100616854

IUPAC2,2,2-trifluoroethyl (2S)-2-(3-aminophenoxy)propanoate
SMILESC[C@H](Oc1cccc(N)c1)C(=O)OCC(F)(F)F
InChIInChI=1S/C11H12F3NO3/c1-7(10(16)17-6-11(12,13)14)18-9-4-2-3-8(15)5-9/h2-5,7H,6,15H2,1H3/t7-/m0/s1
InChIKeyYPYFLXYJSARJCT-ZETCQYMHSA-N
MW263.22 g/mol
LogP2.14
Rot. Bonds4

About 2,2,2-trifluoroethyl (2S)-2-(3-aminophenoxy)propanoate

2,2,2-trifluoroethyl (2S)-2-(3-aminophenoxy)propanoate (PubChem CID 100616854) has the molecular formula C11H12F3NO3 and a molecular weight of 263.22 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl (2S)-2-(3-aminophenoxy)propanoate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl (2S)-2-(3-aminophenoxy)propanoate
PubChem CID100616854
Molecular FormulaC11H12F3NO3
Molecular Weight263.22 g/mol
Exact Mass263.08
IUPAC Name2,2,2-trifluoroethyl (2S)-2-(3-aminophenoxy)propanoate
SMILESC[C@H](Oc1cccc(N)c1)C(=O)OCC(F)(F)F
InChIInChI=1S/C11H12F3NO3/c1-7(10(16)17-6-11(12,13)14)18-9-4-2-3-8(15)5-9/h2-5,7H,6,15H2,1H3/t7-/m0/s1
InChIKeyYPYFLXYJSARJCT-ZETCQYMHSA-N
XLogP2.14
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.22
LogP ≤ 52.14
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

2,2,2-trifluoroethyl 2-(4-methylphenoxy)propanoate
CID 146526270
2-(3-aminophenoxy)propanamide
CID 43115971
(2R)-2-(3-aminophenoxy)-N-methylpropanamide
CID 28908554
(4-chlorophenyl) 2-(3-aminophenoxy)propanoate
CID 133164899
2-(3-aminophenoxy)-1-(4-methylphenyl)propan-1-one
CID 46307478
2-(3-fluorophenoxy)-N-(2,2,2-trifluoroethoxy)propanamide
CID 81339909
2-(3-aminophenoxy)propan-1-ol
CID 130503390
2-[3-(trifluoromethyl)phenoxy]propanamide
CID 57207149
tert-butyl 2-[3-(trifluoromethyl)phenoxy]propanoate
CID 66339372
(2R)-2-(3-aminophenoxy)-N-prop-2-enylpropanamide
CID 93455625
3-(2-fluoro-2-methylpropoxy)aniline
CID 84659068
3-(3-aminophenoxy)-1,1,1-trifluoropropan-2-ol
CID 63901721

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl (2S)-2-(3-aminophenoxy)propanoate?
The IUPAC name of 2,2,2-trifluoroethyl (2S)-2-(3-aminophenoxy)propanoate (CID 100616854) is 2,2,2-trifluoroethyl (2S)-2-(3-aminophenoxy)propanoate.
What is the SMILES notation for 2,2,2-trifluoroethyl (2S)-2-(3-aminophenoxy)propanoate?
The canonical SMILES for 2,2,2-trifluoroethyl (2S)-2-(3-aminophenoxy)propanoate is C[C@H](Oc1cccc(N)c1)C(=O)OCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl (2S)-2-(3-aminophenoxy)propanoate?
The InChIKey is YPYFLXYJSARJCT-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H12F3NO3/c1-7(10(16)17-6-11(12,13)14)18-9-4-2-3-8(15)5-9/h2-5,7H,6,15H2,1H3/t7-/m0/s1.
What are the key properties of 2,2,2-trifluoroethyl (2S)-2-(3-aminophenoxy)propanoate?
2,2,2-trifluoroethyl (2S)-2-(3-aminophenoxy)propanoate has a molecular weight of 263.22 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl (2S)-2-(3-aminophenoxy)propanoate is sourced from PubChem (CID 100616854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).