tert-butyl (E)-3-[2-[[4-(trifluoromethyl)phenyl]methylideneamino]phenyl]prop-2-enoate

C21H20F3NO2 — CID 42632589

IUPACtert-butyl (E)-3-[2-[[4-(trifluoromethyl)phenyl]methylideneamino]phenyl]prop-2-enoate
SMILESCC(C)(C)OC(=O)/C=C/c1ccccc1/N=C/c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H20F3NO2/c1-20(2,3)27-19(26)13-10-16-6-4-5-7-18(16)25-14-15-8-11-17(12-9-15)21(22,23)24/h4-14H,1-3H3/b13-10+,25-14+
InChIKeyBZOJSWZMHSELSJ-CSOBXNMRSA-N
MW375.39 g/mol
LogP5.81
Rot. Bonds4

About tert-butyl (E)-3-[2-[[4-(trifluoromethyl)phenyl]methylideneamino]phenyl]prop-2-enoate

tert-butyl (E)-3-[2-[[4-(trifluoromethyl)phenyl]methylideneamino]phenyl]prop-2-enoate (PubChem CID 42632589) has the molecular formula C21H20F3NO2 and a molecular weight of 375.39 g/mol. Its IUPAC name is tert-butyl (E)-3-[2-[[4-(trifluoromethyl)phenyl]methylideneamino]phenyl]prop-2-enoate.

Molecular Properties

Compound Nametert-butyl (E)-3-[2-[[4-(trifluoromethyl)phenyl]methylideneamino]phenyl]prop-2-enoate
PubChem CID42632589
Molecular FormulaC21H20F3NO2
Molecular Weight375.39 g/mol
Exact Mass375.14
IUPAC Nametert-butyl (E)-3-[2-[[4-(trifluoromethyl)phenyl]methylideneamino]phenyl]prop-2-enoate
SMILESCC(C)(C)OC(=O)/C=C/c1ccccc1/N=C/c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H20F3NO2/c1-20(2,3)27-19(26)13-10-16-6-4-5-7-18(16)25-14-15-8-11-17(12-9-15)21(22,23)24/h4-14H,1-3H3/b13-10+,25-14+
InChIKeyBZOJSWZMHSELSJ-CSOBXNMRSA-N
XLogP5.81
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.39
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze tert-butyl (E)-3-[2-[[4-(trifluoromethyl)phenyl]methylideneamino]phenyl]prop-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-[2-[[4-(trifluoromethyl)phenyl]methylideneamino]phenyl]prop-2-enoate?
The IUPAC name of tert-butyl (E)-3-[2-[[4-(trifluoromethyl)phenyl]methylideneamino]phenyl]prop-2-enoate (CID 42632589) is tert-butyl (E)-3-[2-[[4-(trifluoromethyl)phenyl]methylideneamino]phenyl]prop-2-enoate.
What is the SMILES notation for tert-butyl (E)-3-[2-[[4-(trifluoromethyl)phenyl]methylideneamino]phenyl]prop-2-enoate?
The canonical SMILES for tert-butyl (E)-3-[2-[[4-(trifluoromethyl)phenyl]methylideneamino]phenyl]prop-2-enoate is CC(C)(C)OC(=O)/C=C/c1ccccc1/N=C/c1ccc(C(F)(F)F)cc1.
What is the InChIKey of tert-butyl (E)-3-[2-[[4-(trifluoromethyl)phenyl]methylideneamino]phenyl]prop-2-enoate?
The InChIKey is BZOJSWZMHSELSJ-CSOBXNMRSA-N. The full InChI is InChI=1S/C21H20F3NO2/c1-20(2,3)27-19(26)13-10-16-6-4-5-7-18(16)25-14-15-8-11-17(12-9-15)21(22,23)24/h4-14H,1-3H3/b13-10+,25-14+.
What are the key properties of tert-butyl (E)-3-[2-[[4-(trifluoromethyl)phenyl]methylideneamino]phenyl]prop-2-enoate?
tert-butyl (E)-3-[2-[[4-(trifluoromethyl)phenyl]methylideneamino]phenyl]prop-2-enoate has a molecular weight of 375.39 g/mol, XLogP of 5.81, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E)-3-[2-[[4-(trifluoromethyl)phenyl]methylideneamino]phenyl]prop-2-enoate is sourced from PubChem (CID 42632589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).