propan-2-yl (E)-3-[3-(trifluoromethyl)anilino]but-2-enoate

C14H16F3NO2 — CID 58922520

IUPACpropan-2-yl (E)-3-[3-(trifluoromethyl)anilino]but-2-enoate
SMILESC/C(=C\C(=O)OC(C)C)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H16F3NO2/c1-9(2)20-13(19)7-10(3)18-12-6-4-5-11(8-12)14(15,16)17/h4-9,18H,1-3H3/b10-7+
InChIKeyVIFHQOCVENHKMT-JXMROGBWSA-N
MW287.28 g/mol
LogP3.97
Rot. Bonds4

About propan-2-yl (E)-3-[3-(trifluoromethyl)anilino]but-2-enoate

propan-2-yl (E)-3-[3-(trifluoromethyl)anilino]but-2-enoate (PubChem CID 58922520) has the molecular formula C14H16F3NO2 and a molecular weight of 287.28 g/mol. Its IUPAC name is propan-2-yl (E)-3-[3-(trifluoromethyl)anilino]but-2-enoate.

Molecular Properties

Compound Namepropan-2-yl (E)-3-[3-(trifluoromethyl)anilino]but-2-enoate
PubChem CID58922520
Molecular FormulaC14H16F3NO2
Molecular Weight287.28 g/mol
Exact Mass287.11
IUPAC Namepropan-2-yl (E)-3-[3-(trifluoromethyl)anilino]but-2-enoate
SMILESC/C(=C\C(=O)OC(C)C)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H16F3NO2/c1-9(2)20-13(19)7-10(3)18-12-6-4-5-11(8-12)14(15,16)17/h4-9,18H,1-3H3/b10-7+
InChIKeyVIFHQOCVENHKMT-JXMROGBWSA-N
XLogP3.97
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.28
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze propan-2-yl (E)-3-[3-(trifluoromethyl)anilino]but-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 3-amino-3-[3-(trifluoromethyl)anilino]prop-2-enoate
CID 2774309
(E)-4-methyl-N-[3-(trifluoromethyl)phenyl]pent-2-enamide
CID 127125729
2-acetamido-N-[3-(trifluoromethyl)phenyl]propanamide
CID 78776683
N-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetamide
CID 970620
4-propan-2-yloxy-N-[3-(trifluoromethyl)phenyl]benzamide
CID 806811
N-(4-propan-2-yloxyphenyl)-N'-[3-(trifluoromethyl)phenyl]oxamide
CID 108987361
[(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 3-acetamidobenzoate
CID 2636888
2-methyl-3-sulfanyl-N-[3-(trifluoromethyl)phenyl]butanamide
CID 167244697
3-acetamido-N-[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]benzamide
CID 46513424
4-propan-2-yl-N-[3-(trifluoromethyl)phenyl]benzamide
CID 887218
2,2-dimethyl-N-propan-2-yl-N'-[3-(trifluoromethyl)phenyl]propanediamide
CID 108957311
[(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] (E)-3-(2-fluorophenyl)prop-2-enoate
CID 7970965

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (E)-3-[3-(trifluoromethyl)anilino]but-2-enoate?
The IUPAC name of propan-2-yl (E)-3-[3-(trifluoromethyl)anilino]but-2-enoate (CID 58922520) is propan-2-yl (E)-3-[3-(trifluoromethyl)anilino]but-2-enoate.
What is the SMILES notation for propan-2-yl (E)-3-[3-(trifluoromethyl)anilino]but-2-enoate?
The canonical SMILES for propan-2-yl (E)-3-[3-(trifluoromethyl)anilino]but-2-enoate is C/C(=C\C(=O)OC(C)C)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of propan-2-yl (E)-3-[3-(trifluoromethyl)anilino]but-2-enoate?
The InChIKey is VIFHQOCVENHKMT-JXMROGBWSA-N. The full InChI is InChI=1S/C14H16F3NO2/c1-9(2)20-13(19)7-10(3)18-12-6-4-5-11(8-12)14(15,16)17/h4-9,18H,1-3H3/b10-7+.
What are the key properties of propan-2-yl (E)-3-[3-(trifluoromethyl)anilino]but-2-enoate?
propan-2-yl (E)-3-[3-(trifluoromethyl)anilino]but-2-enoate has a molecular weight of 287.28 g/mol, XLogP of 3.97, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (E)-3-[3-(trifluoromethyl)anilino]but-2-enoate is sourced from PubChem (CID 58922520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).