(Z)-2-ethyl-4-[4-(trifluoromethoxy)anilino]but-2-enoic acid

C13H14F3NO3 — CID 103233373

IUPAC(Z)-2-ethyl-4-[4-(trifluoromethoxy)anilino]but-2-enoic acid
SMILESCC/C(=C/CNc1ccc(OC(F)(F)F)cc1)C(=O)O
InChIInChI=1S/C13H14F3NO3/c1-2-9(12(18)19)7-8-17-10-3-5-11(6-4-10)20-13(14,15)16/h3-7,17H,2,8H2,1H3,(H,18,19)/b9-7-
InChIKeyOJNURKSMZFJHQT-CLFYSBASSA-N
MW289.25 g/mol
LogP3.42
Rot. Bonds6

About (Z)-2-ethyl-4-[4-(trifluoromethoxy)anilino]but-2-enoic acid

(Z)-2-ethyl-4-[4-(trifluoromethoxy)anilino]but-2-enoic acid (PubChem CID 103233373) has the molecular formula C13H14F3NO3 and a molecular weight of 289.25 g/mol. Its IUPAC name is (Z)-2-ethyl-4-[4-(trifluoromethoxy)anilino]but-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-ethyl-4-[4-(trifluoromethoxy)anilino]but-2-enoic acid
PubChem CID103233373
Molecular FormulaC13H14F3NO3
Molecular Weight289.25 g/mol
Exact Mass289.09
IUPAC Name(Z)-2-ethyl-4-[4-(trifluoromethoxy)anilino]but-2-enoic acid
SMILESCC/C(=C/CNc1ccc(OC(F)(F)F)cc1)C(=O)O
InChIInChI=1S/C13H14F3NO3/c1-2-9(12(18)19)7-8-17-10-3-5-11(6-4-10)20-13(14,15)16/h3-7,17H,2,8H2,1H3,(H,18,19)/b9-7-
InChIKeyOJNURKSMZFJHQT-CLFYSBASSA-N
XLogP3.42
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.25
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-ethyl-4-[4-(trifluoromethoxy)anilino]but-2-enoic acid?
The IUPAC name of (Z)-2-ethyl-4-[4-(trifluoromethoxy)anilino]but-2-enoic acid (CID 103233373) is (Z)-2-ethyl-4-[4-(trifluoromethoxy)anilino]but-2-enoic acid.
What is the SMILES notation for (Z)-2-ethyl-4-[4-(trifluoromethoxy)anilino]but-2-enoic acid?
The canonical SMILES for (Z)-2-ethyl-4-[4-(trifluoromethoxy)anilino]but-2-enoic acid is CC/C(=C/CNc1ccc(OC(F)(F)F)cc1)C(=O)O.
What is the InChIKey of (Z)-2-ethyl-4-[4-(trifluoromethoxy)anilino]but-2-enoic acid?
The InChIKey is OJNURKSMZFJHQT-CLFYSBASSA-N. The full InChI is InChI=1S/C13H14F3NO3/c1-2-9(12(18)19)7-8-17-10-3-5-11(6-4-10)20-13(14,15)16/h3-7,17H,2,8H2,1H3,(H,18,19)/b9-7-.
What are the key properties of (Z)-2-ethyl-4-[4-(trifluoromethoxy)anilino]but-2-enoic acid?
(Z)-2-ethyl-4-[4-(trifluoromethoxy)anilino]but-2-enoic acid has a molecular weight of 289.25 g/mol, XLogP of 3.42, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-ethyl-4-[4-(trifluoromethoxy)anilino]but-2-enoic acid is sourced from PubChem (CID 103233373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).