tert-butyl (E)-3-[4-(dimethylamino)phenyl]-4,4,4-trifluorobut-2-enoate

C16H20F3NO2 — CID 10870772

IUPACtert-butyl (E)-3-[4-(dimethylamino)phenyl]-4,4,4-trifluorobut-2-enoate
SMILESCN(C)c1ccc(/C(=C\C(=O)OC(C)(C)C)C(F)(F)F)cc1
InChIInChI=1S/C16H20F3NO2/c1-15(2,3)22-14(21)10-13(16(17,18)19)11-6-8-12(9-7-11)20(4)5/h6-10H,1-5H3/b13-10+
InChIKeyVWEKTVHXUFYORV-JLHYYAGUSA-N
MW315.34 g/mol
LogP4.04
Rot. Bonds3

About tert-butyl (E)-3-[4-(dimethylamino)phenyl]-4,4,4-trifluorobut-2-enoate

tert-butyl (E)-3-[4-(dimethylamino)phenyl]-4,4,4-trifluorobut-2-enoate (PubChem CID 10870772) has the molecular formula C16H20F3NO2 and a molecular weight of 315.34 g/mol. Its IUPAC name is tert-butyl (E)-3-[4-(dimethylamino)phenyl]-4,4,4-trifluorobut-2-enoate.

Molecular Properties

Compound Nametert-butyl (E)-3-[4-(dimethylamino)phenyl]-4,4,4-trifluorobut-2-enoate
PubChem CID10870772
Molecular FormulaC16H20F3NO2
Molecular Weight315.34 g/mol
Exact Mass315.14
IUPAC Nametert-butyl (E)-3-[4-(dimethylamino)phenyl]-4,4,4-trifluorobut-2-enoate
SMILESCN(C)c1ccc(/C(=C\C(=O)OC(C)(C)C)C(F)(F)F)cc1
InChIInChI=1S/C16H20F3NO2/c1-15(2,3)22-14(21)10-13(16(17,18)19)11-6-8-12(9-7-11)20(4)5/h6-10H,1-5H3/b13-10+
InChIKeyVWEKTVHXUFYORV-JLHYYAGUSA-N
XLogP4.04
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.34
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze tert-butyl (E)-3-[4-(dimethylamino)phenyl]-4,4,4-trifluorobut-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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (E)-3-[4-(dimethylamino)phenyl]-4,4,4-trifluorobut-2-enoate?
The IUPAC name of tert-butyl (E)-3-[4-(dimethylamino)phenyl]-4,4,4-trifluorobut-2-enoate (CID 10870772) is tert-butyl (E)-3-[4-(dimethylamino)phenyl]-4,4,4-trifluorobut-2-enoate.
What is the SMILES notation for tert-butyl (E)-3-[4-(dimethylamino)phenyl]-4,4,4-trifluorobut-2-enoate?
The canonical SMILES for tert-butyl (E)-3-[4-(dimethylamino)phenyl]-4,4,4-trifluorobut-2-enoate is CN(C)c1ccc(/C(=C\C(=O)OC(C)(C)C)C(F)(F)F)cc1.
What is the InChIKey of tert-butyl (E)-3-[4-(dimethylamino)phenyl]-4,4,4-trifluorobut-2-enoate?
The InChIKey is VWEKTVHXUFYORV-JLHYYAGUSA-N. The full InChI is InChI=1S/C16H20F3NO2/c1-15(2,3)22-14(21)10-13(16(17,18)19)11-6-8-12(9-7-11)20(4)5/h6-10H,1-5H3/b13-10+.
What are the key properties of tert-butyl (E)-3-[4-(dimethylamino)phenyl]-4,4,4-trifluorobut-2-enoate?
tert-butyl (E)-3-[4-(dimethylamino)phenyl]-4,4,4-trifluorobut-2-enoate has a molecular weight of 315.34 g/mol, XLogP of 4.04, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E)-3-[4-(dimethylamino)phenyl]-4,4,4-trifluorobut-2-enoate is sourced from PubChem (CID 10870772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).