(E)-4,4,4-trifluoro-3-methyl-1-[2-methyl-5-(trifluoromethyl)phenyl]-N-propan-2-ylbut-2-en-1-imine

C16H17F6N — CID 90433982

IUPAC(E)-4,4,4-trifluoro-3-methyl-1-[2-methyl-5-(trifluoromethyl)phenyl]-N-propan-2-ylbut-2-en-1-imine
SMILESC/C(=C\C(=N/C(C)C)c1cc(C(F)(F)F)ccc1C)C(F)(F)F
InChIInChI=1S/C16H17F6N/c1-9(2)23-14(7-11(4)15(17,18)19)13-8-12(16(20,21)22)6-5-10(13)3/h5-9H,1-4H3/b11-7+,23-14+
InChIKeyIPMXGGLEPWYCHR-XIPACHERSA-N
MW337.31 g/mol
LogP5.72
Rot. Bonds3

About (E)-4,4,4-trifluoro-3-methyl-1-[2-methyl-5-(trifluoromethyl)phenyl]-N-propan-2-ylbut-2-en-1-imine

(E)-4,4,4-trifluoro-3-methyl-1-[2-methyl-5-(trifluoromethyl)phenyl]-N-propan-2-ylbut-2-en-1-imine (PubChem CID 90433982) has the molecular formula C16H17F6N and a molecular weight of 337.31 g/mol. Its IUPAC name is (E)-4,4,4-trifluoro-3-methyl-1-[2-methyl-5-(trifluoromethyl)phenyl]-N-propan-2-ylbut-2-en-1-imine.

Molecular Properties

Compound Name(E)-4,4,4-trifluoro-3-methyl-1-[2-methyl-5-(trifluoromethyl)phenyl]-N-propan-2-ylbut-2-en-1-imine
PubChem CID90433982
Molecular FormulaC16H17F6N
Molecular Weight337.31 g/mol
Exact Mass337.13
IUPAC Name(E)-4,4,4-trifluoro-3-methyl-1-[2-methyl-5-(trifluoromethyl)phenyl]-N-propan-2-ylbut-2-en-1-imine
SMILESC/C(=C\C(=N/C(C)C)c1cc(C(F)(F)F)ccc1C)C(F)(F)F
InChIInChI=1S/C16H17F6N/c1-9(2)23-14(7-11(4)15(17,18)19)13-8-12(16(20,21)22)6-5-10(13)3/h5-9H,1-4H3/b11-7+,23-14+
InChIKeyIPMXGGLEPWYCHR-XIPACHERSA-N
XLogP5.72
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.31
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (E)-4,4,4-trifluoro-3-methyl-1-[2-methyl-5-(trifluoromethyl)phenyl]-N-propan-2-ylbut-2-en-1-imine 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 (E)-4,4,4-trifluoro-3-methyl-1-[2-methyl-5-(trifluoromethyl)phenyl]-N-propan-2-ylbut-2-en-1-imine?
The IUPAC name of (E)-4,4,4-trifluoro-3-methyl-1-[2-methyl-5-(trifluoromethyl)phenyl]-N-propan-2-ylbut-2-en-1-imine (CID 90433982) is (E)-4,4,4-trifluoro-3-methyl-1-[2-methyl-5-(trifluoromethyl)phenyl]-N-propan-2-ylbut-2-en-1-imine.
What is the SMILES notation for (E)-4,4,4-trifluoro-3-methyl-1-[2-methyl-5-(trifluoromethyl)phenyl]-N-propan-2-ylbut-2-en-1-imine?
The canonical SMILES for (E)-4,4,4-trifluoro-3-methyl-1-[2-methyl-5-(trifluoromethyl)phenyl]-N-propan-2-ylbut-2-en-1-imine is C/C(=C\C(=N/C(C)C)c1cc(C(F)(F)F)ccc1C)C(F)(F)F.
What is the InChIKey of (E)-4,4,4-trifluoro-3-methyl-1-[2-methyl-5-(trifluoromethyl)phenyl]-N-propan-2-ylbut-2-en-1-imine?
The InChIKey is IPMXGGLEPWYCHR-XIPACHERSA-N. The full InChI is InChI=1S/C16H17F6N/c1-9(2)23-14(7-11(4)15(17,18)19)13-8-12(16(20,21)22)6-5-10(13)3/h5-9H,1-4H3/b11-7+,23-14+.
What are the key properties of (E)-4,4,4-trifluoro-3-methyl-1-[2-methyl-5-(trifluoromethyl)phenyl]-N-propan-2-ylbut-2-en-1-imine?
(E)-4,4,4-trifluoro-3-methyl-1-[2-methyl-5-(trifluoromethyl)phenyl]-N-propan-2-ylbut-2-en-1-imine has a molecular weight of 337.31 g/mol, XLogP of 5.72, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4,4,4-trifluoro-3-methyl-1-[2-methyl-5-(trifluoromethyl)phenyl]-N-propan-2-ylbut-2-en-1-imine is sourced from PubChem (CID 90433982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).