(Z)-2-ethyl-4-[2-methyl-5-(trifluoromethyl)anilino]but-2-enoic acid

C14H16F3NO2 — CID 103255420

IUPAC(Z)-2-ethyl-4-[2-methyl-5-(trifluoromethyl)anilino]but-2-enoic acid
SMILESCC/C(=C/CNc1cc(C(F)(F)F)ccc1C)C(=O)O
InChIInChI=1S/C14H16F3NO2/c1-3-10(13(19)20)6-7-18-12-8-11(14(15,16)17)5-4-9(12)2/h4-6,8,18H,3,7H2,1-2H3,(H,19,20)/b10-6-
InChIKeyMFWWWEXXFPQCGW-POHAHGRESA-N
MW287.28 g/mol
LogP3.85
Rot. Bonds5

About (Z)-2-ethyl-4-[2-methyl-5-(trifluoromethyl)anilino]but-2-enoic acid

(Z)-2-ethyl-4-[2-methyl-5-(trifluoromethyl)anilino]but-2-enoic acid (PubChem CID 103255420) has the molecular formula C14H16F3NO2 and a molecular weight of 287.28 g/mol. Its IUPAC name is (Z)-2-ethyl-4-[2-methyl-5-(trifluoromethyl)anilino]but-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-ethyl-4-[2-methyl-5-(trifluoromethyl)anilino]but-2-enoic acid
PubChem CID103255420
Molecular FormulaC14H16F3NO2
Molecular Weight287.28 g/mol
Exact Mass287.11
IUPAC Name(Z)-2-ethyl-4-[2-methyl-5-(trifluoromethyl)anilino]but-2-enoic acid
SMILESCC/C(=C/CNc1cc(C(F)(F)F)ccc1C)C(=O)O
InChIInChI=1S/C14H16F3NO2/c1-3-10(13(19)20)6-7-18-12-8-11(14(15,16)17)5-4-9(12)2/h4-6,8,18H,3,7H2,1-2H3,(H,19,20)/b10-6-
InChIKeyMFWWWEXXFPQCGW-POHAHGRESA-N
XLogP3.85
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.28
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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-[2-methyl-5-(trifluoromethyl)anilino]but-2-enoic acid?
The IUPAC name of (Z)-2-ethyl-4-[2-methyl-5-(trifluoromethyl)anilino]but-2-enoic acid (CID 103255420) is (Z)-2-ethyl-4-[2-methyl-5-(trifluoromethyl)anilino]but-2-enoic acid.
What is the SMILES notation for (Z)-2-ethyl-4-[2-methyl-5-(trifluoromethyl)anilino]but-2-enoic acid?
The canonical SMILES for (Z)-2-ethyl-4-[2-methyl-5-(trifluoromethyl)anilino]but-2-enoic acid is CC/C(=C/CNc1cc(C(F)(F)F)ccc1C)C(=O)O.
What is the InChIKey of (Z)-2-ethyl-4-[2-methyl-5-(trifluoromethyl)anilino]but-2-enoic acid?
The InChIKey is MFWWWEXXFPQCGW-POHAHGRESA-N. The full InChI is InChI=1S/C14H16F3NO2/c1-3-10(13(19)20)6-7-18-12-8-11(14(15,16)17)5-4-9(12)2/h4-6,8,18H,3,7H2,1-2H3,(H,19,20)/b10-6-.
What are the key properties of (Z)-2-ethyl-4-[2-methyl-5-(trifluoromethyl)anilino]but-2-enoic acid?
(Z)-2-ethyl-4-[2-methyl-5-(trifluoromethyl)anilino]but-2-enoic acid has a molecular weight of 287.28 g/mol, XLogP of 3.85, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-ethyl-4-[2-methyl-5-(trifluoromethyl)anilino]but-2-enoic acid is sourced from PubChem (CID 103255420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).