2-ethyl-3-[3-(trifluoromethyl)anilino]but-2-enoic acid

C13H14F3NO2 — CID 69353363

IUPAC2-ethyl-3-[3-(trifluoromethyl)anilino]but-2-enoic acid
SMILESCCC(C(=O)O)=C(C)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H14F3NO2/c1-3-11(12(18)19)8(2)17-10-6-4-5-9(7-10)13(14,15)16/h4-7,17H,3H2,1-2H3,(H,18,19)
InChIKeyHPUVRBMDDIRHRV-UHFFFAOYSA-N
MW273.25 g/mol
LogP3.89
Rot. Bonds4

About 2-ethyl-3-[3-(trifluoromethyl)anilino]but-2-enoic acid

2-ethyl-3-[3-(trifluoromethyl)anilino]but-2-enoic acid (PubChem CID 69353363) has the molecular formula C13H14F3NO2 and a molecular weight of 273.25 g/mol. Its IUPAC name is 2-ethyl-3-[3-(trifluoromethyl)anilino]but-2-enoic acid.

Molecular Properties

Compound Name2-ethyl-3-[3-(trifluoromethyl)anilino]but-2-enoic acid
PubChem CID69353363
Molecular FormulaC13H14F3NO2
Molecular Weight273.25 g/mol
Exact Mass273.10
IUPAC Name2-ethyl-3-[3-(trifluoromethyl)anilino]but-2-enoic acid
SMILESCCC(C(=O)O)=C(C)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H14F3NO2/c1-3-11(12(18)19)8(2)17-10-6-4-5-9(7-10)13(14,15)16/h4-7,17H,3H2,1-2H3,(H,18,19)
InChIKeyHPUVRBMDDIRHRV-UHFFFAOYSA-N
XLogP3.89
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.25
LogP ≤ 53.89
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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Related Compounds

N-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetamide
CID 970620
CID 89006052
CID 89006052
N-ethyl-N'-[3-(trifluoromethyl)phenyl]oxamide
CID 2251553
2,2-dimethyl-N-[3-(trifluoromethyl)phenyl]butanamide
CID 669889
2-oxo-N-[3-(trifluoromethyl)phenyl]propanethioamide
CID 141059114
N-[3-(trifluoromethyl)phenyl]ethanethioamide
CID 3038368
6-oxo-N-[3-(trifluoromethyl)phenyl]heptanamide
CID 12857135
N-[3-(trifluoromethyl)phenyl]hexanamide
CID 4609508
3-[3-(trifluoromethyl)anilino]hex-2-enoic acid
CID 69353361
1-ethyl-1-phenyl-3-[3-(trifluoromethyl)phenyl]urea
CID 3346401
2-hydroxy-2-methyl-N-[3-(trifluoromethyl)phenyl]propanamide
CID 71371552
N,N'-bis[3-(trifluoromethyl)phenyl]hexanediamide
CID 5058568

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-3-[3-(trifluoromethyl)anilino]but-2-enoic acid?
The IUPAC name of 2-ethyl-3-[3-(trifluoromethyl)anilino]but-2-enoic acid (CID 69353363) is 2-ethyl-3-[3-(trifluoromethyl)anilino]but-2-enoic acid.
What is the SMILES notation for 2-ethyl-3-[3-(trifluoromethyl)anilino]but-2-enoic acid?
The canonical SMILES for 2-ethyl-3-[3-(trifluoromethyl)anilino]but-2-enoic acid is CCC(C(=O)O)=C(C)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-ethyl-3-[3-(trifluoromethyl)anilino]but-2-enoic acid?
The InChIKey is HPUVRBMDDIRHRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NO2/c1-3-11(12(18)19)8(2)17-10-6-4-5-9(7-10)13(14,15)16/h4-7,17H,3H2,1-2H3,(H,18,19).
What are the key properties of 2-ethyl-3-[3-(trifluoromethyl)anilino]but-2-enoic acid?
2-ethyl-3-[3-(trifluoromethyl)anilino]but-2-enoic acid has a molecular weight of 273.25 g/mol, XLogP of 3.89, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3-[3-(trifluoromethyl)anilino]but-2-enoic acid is sourced from PubChem (CID 69353363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).