ethyl 2-(ethylamino)-3-(2,3,5,6-tetrafluorophenoxy)propanoate

C13H15F4NO3 — CID 103290033

IUPACethyl 2-(ethylamino)-3-(2,3,5,6-tetrafluorophenoxy)propanoate
SMILESCCNC(COc1c(F)c(F)cc(F)c1F)C(=O)OCC
InChIInChI=1S/C13H15F4NO3/c1-3-18-9(13(19)20-4-2)6-21-12-10(16)7(14)5-8(15)11(12)17/h5,9,18H,3-4,6H2,1-2H3
InChIKeyPUOQBWRYSYKKRQ-UHFFFAOYSA-N
MW309.26 g/mol
LogP2.16
Rot. Bonds7

About ethyl 2-(ethylamino)-3-(2,3,5,6-tetrafluorophenoxy)propanoate

ethyl 2-(ethylamino)-3-(2,3,5,6-tetrafluorophenoxy)propanoate (PubChem CID 103290033) has the molecular formula C13H15F4NO3 and a molecular weight of 309.26 g/mol. Its IUPAC name is ethyl 2-(ethylamino)-3-(2,3,5,6-tetrafluorophenoxy)propanoate.

Molecular Properties

Compound Nameethyl 2-(ethylamino)-3-(2,3,5,6-tetrafluorophenoxy)propanoate
PubChem CID103290033
Molecular FormulaC13H15F4NO3
Molecular Weight309.26 g/mol
Exact Mass309.10
IUPAC Nameethyl 2-(ethylamino)-3-(2,3,5,6-tetrafluorophenoxy)propanoate
SMILESCCNC(COc1c(F)c(F)cc(F)c1F)C(=O)OCC
InChIInChI=1S/C13H15F4NO3/c1-3-18-9(13(19)20-4-2)6-21-12-10(16)7(14)5-8(15)11(12)17/h5,9,18H,3-4,6H2,1-2H3
InChIKeyPUOQBWRYSYKKRQ-UHFFFAOYSA-N
XLogP2.16
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.26
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(propylamino)-3-(2,3,5,6-tetrafluorophenoxy)propanoate
CID 103289999
methyl 2-acetamido-3-(2,3,5,6-tetrafluorophenoxy)propanoate
CID 103288839
ethyl 2-(ethylamino)-2-(3,4,5-trifluorophenyl)acetate
CID 55147745
ethyl 2-fluoro-2-(2,3,5,6-tetrafluorophenoxy)acetate
CID 103288804
1-(2,3,5,6-tetrafluorophenoxy)butan-2-ol
CID 103289730
ethyl 3-(2,6-difluorophenoxy)-2-(propan-2-ylamino)propanoate
CID 81267797
2-(ethylamino)-3-(3-fluoro-4-methylphenoxy)propanoic acid
CID 107170360
(2R)-1-(2,3,5,6-tetrafluorophenoxy)propan-2-amine
CID 103289142
1,2,4,5-tetrafluoro-3-(2-methylpropoxy)benzene
CID 58298374
methyl 3-(3-fluoro-4-methylphenoxy)-2-(propylamino)propanoate
CID 107170379
ethyl 4-(2,5-difluorophenyl)sulfanyl-2-(ethylamino)butanoate
CID 63033799
methyl 2-(ethylamino)-3-(4-propylphenoxy)propanoate
CID 55084996

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(ethylamino)-3-(2,3,5,6-tetrafluorophenoxy)propanoate?
The IUPAC name of ethyl 2-(ethylamino)-3-(2,3,5,6-tetrafluorophenoxy)propanoate (CID 103290033) is ethyl 2-(ethylamino)-3-(2,3,5,6-tetrafluorophenoxy)propanoate.
What is the SMILES notation for ethyl 2-(ethylamino)-3-(2,3,5,6-tetrafluorophenoxy)propanoate?
The canonical SMILES for ethyl 2-(ethylamino)-3-(2,3,5,6-tetrafluorophenoxy)propanoate is CCNC(COc1c(F)c(F)cc(F)c1F)C(=O)OCC.
What is the InChIKey of ethyl 2-(ethylamino)-3-(2,3,5,6-tetrafluorophenoxy)propanoate?
The InChIKey is PUOQBWRYSYKKRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F4NO3/c1-3-18-9(13(19)20-4-2)6-21-12-10(16)7(14)5-8(15)11(12)17/h5,9,18H,3-4,6H2,1-2H3.
What are the key properties of ethyl 2-(ethylamino)-3-(2,3,5,6-tetrafluorophenoxy)propanoate?
ethyl 2-(ethylamino)-3-(2,3,5,6-tetrafluorophenoxy)propanoate has a molecular weight of 309.26 g/mol, XLogP of 2.16, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(ethylamino)-3-(2,3,5,6-tetrafluorophenoxy)propanoate is sourced from PubChem (CID 103290033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).