(E)-3-[2-(2,2,2-trifluoroethoxy)ethylamino]prop-2-enoic acid

C7H10F3NO3 — CID 103251715

IUPAC(E)-3-[2-(2,2,2-trifluoroethoxy)ethylamino]prop-2-enoic acid
SMILESO=C(O)/C=C/NCCOCC(F)(F)F
InChIInChI=1S/C7H10F3NO3/c8-7(9,10)5-14-4-3-11-2-1-6(12)13/h1-2,11H,3-5H2,(H,12,13)/b2-1+
InChIKeyANIFUBGAMSLSGT-OWOJBTEDSA-N
MW213.15 g/mol
LogP0.75
Rot. Bonds6

About (E)-3-[2-(2,2,2-trifluoroethoxy)ethylamino]prop-2-enoic acid

(E)-3-[2-(2,2,2-trifluoroethoxy)ethylamino]prop-2-enoic acid (PubChem CID 103251715) has the molecular formula C7H10F3NO3 and a molecular weight of 213.15 g/mol. Its IUPAC name is (E)-3-[2-(2,2,2-trifluoroethoxy)ethylamino]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-(2,2,2-trifluoroethoxy)ethylamino]prop-2-enoic acid
PubChem CID103251715
Molecular FormulaC7H10F3NO3
Molecular Weight213.15 g/mol
Exact Mass213.06
IUPAC Name(E)-3-[2-(2,2,2-trifluoroethoxy)ethylamino]prop-2-enoic acid
SMILESO=C(O)/C=C/NCCOCC(F)(F)F
InChIInChI=1S/C7H10F3NO3/c8-7(9,10)5-14-4-3-11-2-1-6(12)13/h1-2,11H,3-5H2,(H,12,13)/b2-1+
InChIKeyANIFUBGAMSLSGT-OWOJBTEDSA-N
XLogP0.75
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.15
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(2,2,2-trifluoroethoxy)ethylamino]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-(2,2,2-trifluoroethoxy)ethylamino]prop-2-enoic acid (CID 103251715) is (E)-3-[2-(2,2,2-trifluoroethoxy)ethylamino]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-(2,2,2-trifluoroethoxy)ethylamino]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-(2,2,2-trifluoroethoxy)ethylamino]prop-2-enoic acid is O=C(O)/C=C/NCCOCC(F)(F)F.
What is the InChIKey of (E)-3-[2-(2,2,2-trifluoroethoxy)ethylamino]prop-2-enoic acid?
The InChIKey is ANIFUBGAMSLSGT-OWOJBTEDSA-N. The full InChI is InChI=1S/C7H10F3NO3/c8-7(9,10)5-14-4-3-11-2-1-6(12)13/h1-2,11H,3-5H2,(H,12,13)/b2-1+.
What are the key properties of (E)-3-[2-(2,2,2-trifluoroethoxy)ethylamino]prop-2-enoic acid?
(E)-3-[2-(2,2,2-trifluoroethoxy)ethylamino]prop-2-enoic acid has a molecular weight of 213.15 g/mol, XLogP of 0.75, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(2,2,2-trifluoroethoxy)ethylamino]prop-2-enoic acid is sourced from PubChem (CID 103251715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).