2,2,2-trifluoroethoxymethyl 3-(2-aminophenoxy)propanoate

C12H14F3NO4 — CID 106705762

IUPAC2,2,2-trifluoroethoxymethyl 3-(2-aminophenoxy)propanoate
SMILESNc1ccccc1OCCC(=O)OCOCC(F)(F)F
InChIInChI=1S/C12H14F3NO4/c13-12(14,15)7-18-8-20-11(17)5-6-19-10-4-2-1-3-9(10)16/h1-4H,5-8,16H2
InChIKeySSZWKISYQZYAHR-UHFFFAOYSA-N
MW293.24 g/mol
LogP2.12
Rot. Bonds7

About 2,2,2-trifluoroethoxymethyl 3-(2-aminophenoxy)propanoate

2,2,2-trifluoroethoxymethyl 3-(2-aminophenoxy)propanoate (PubChem CID 106705762) has the molecular formula C12H14F3NO4 and a molecular weight of 293.24 g/mol. Its IUPAC name is 2,2,2-trifluoroethoxymethyl 3-(2-aminophenoxy)propanoate.

Molecular Properties

Compound Name2,2,2-trifluoroethoxymethyl 3-(2-aminophenoxy)propanoate
PubChem CID106705762
Molecular FormulaC12H14F3NO4
Molecular Weight293.24 g/mol
Exact Mass293.09
IUPAC Name2,2,2-trifluoroethoxymethyl 3-(2-aminophenoxy)propanoate
SMILESNc1ccccc1OCCC(=O)OCOCC(F)(F)F
InChIInChI=1S/C12H14F3NO4/c13-12(14,15)7-18-8-20-11(17)5-6-19-10-4-2-1-3-9(10)16/h1-4H,5-8,16H2
InChIKeySSZWKISYQZYAHR-UHFFFAOYSA-N
XLogP2.12
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.24
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

cyclopropylmethoxymethyl 3-(2-aminophenoxy)propanoate
CID 106930461
2,2-difluoroethyl 3-(2-aminophenoxy)propanoate
CID 61321548
(3-amino-3-oxopropyl) 3-(2-aminophenoxy)propanoate
CID 61314280
2-(2,2,2-trifluoroethoxy)aniline;hydrochloride
CID 21272058
(2-fluorophenyl)methyl 3-(2-aminophenoxy)propanoate
CID 61316164
3-(2-aminophenoxy)propanamide
CID 39869131
ethyl 3-[2-(trifluoromethyl)phenoxy]propanoate
CID 43365238
methyl 4-[3-(2-aminophenoxy)propanoyloxy]butanoate
CID 61314466
hydrazinyl 3-[2-(trifluoromethyl)phenoxy]propanoate
CID 66337646
(2-bromophenyl)methyl 3-(2-aminophenoxy)propanoate
CID 61321553
cyclopentyl 3-(2-aminophenoxy)propanoate
CID 61310999
[1-(dimethylamino)-1-oxopropan-2-yl] 3-(2-aminophenoxy)propanoate
CID 61316741

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethoxymethyl 3-(2-aminophenoxy)propanoate?
The IUPAC name of 2,2,2-trifluoroethoxymethyl 3-(2-aminophenoxy)propanoate (CID 106705762) is 2,2,2-trifluoroethoxymethyl 3-(2-aminophenoxy)propanoate.
What is the SMILES notation for 2,2,2-trifluoroethoxymethyl 3-(2-aminophenoxy)propanoate?
The canonical SMILES for 2,2,2-trifluoroethoxymethyl 3-(2-aminophenoxy)propanoate is Nc1ccccc1OCCC(=O)OCOCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethoxymethyl 3-(2-aminophenoxy)propanoate?
The InChIKey is SSZWKISYQZYAHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NO4/c13-12(14,15)7-18-8-20-11(17)5-6-19-10-4-2-1-3-9(10)16/h1-4H,5-8,16H2.
What are the key properties of 2,2,2-trifluoroethoxymethyl 3-(2-aminophenoxy)propanoate?
2,2,2-trifluoroethoxymethyl 3-(2-aminophenoxy)propanoate has a molecular weight of 293.24 g/mol, XLogP of 2.12, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethoxymethyl 3-(2-aminophenoxy)propanoate is sourced from PubChem (CID 106705762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).