(E)-1,1,1-trifluoro-3-methyl-4-(4-methylphenyl)but-3-en-2-imine

C12H12F3N — CID 101372107

IUPAC(E)-1,1,1-trifluoro-3-methyl-4-(4-methylphenyl)but-3-en-2-imine
SMILES[H]/N=C(C(/C)=C/c1ccc(C)cc1)\C(F)(F)F
InChIInChI=1S/C12H12F3N/c1-8-3-5-10(6-4-8)7-9(2)11(16)12(13,14)15/h3-7,16H,1-2H3/b9-7+,16-11-
InChIKeyWLSZWRYTWVITAD-SZFVZERQSA-N
MW227.23 g/mol
LogP3.98
Rot. Bonds2

About (E)-1,1,1-trifluoro-3-methyl-4-(4-methylphenyl)but-3-en-2-imine

(E)-1,1,1-trifluoro-3-methyl-4-(4-methylphenyl)but-3-en-2-imine (PubChem CID 101372107) has the molecular formula C12H12F3N and a molecular weight of 227.23 g/mol. Its IUPAC name is (E)-1,1,1-trifluoro-3-methyl-4-(4-methylphenyl)but-3-en-2-imine.

Molecular Properties

Compound Name(E)-1,1,1-trifluoro-3-methyl-4-(4-methylphenyl)but-3-en-2-imine
PubChem CID101372107
Molecular FormulaC12H12F3N
Molecular Weight227.23 g/mol
Exact Mass227.09
IUPAC Name(E)-1,1,1-trifluoro-3-methyl-4-(4-methylphenyl)but-3-en-2-imine
SMILES[H]/N=C(C(/C)=C/c1ccc(C)cc1)\C(F)(F)F
InChIInChI=1S/C12H12F3N/c1-8-3-5-10(6-4-8)7-9(2)11(16)12(13,14)15/h3-7,16H,1-2H3/b9-7+,16-11-
InChIKeyWLSZWRYTWVITAD-SZFVZERQSA-N
XLogP3.98
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.23
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-1,1,1-trifluoro-3-methyl-4-(4-methylphenyl)but-3-en-2-imine?
The IUPAC name of (E)-1,1,1-trifluoro-3-methyl-4-(4-methylphenyl)but-3-en-2-imine (CID 101372107) is (E)-1,1,1-trifluoro-3-methyl-4-(4-methylphenyl)but-3-en-2-imine.
What is the SMILES notation for (E)-1,1,1-trifluoro-3-methyl-4-(4-methylphenyl)but-3-en-2-imine?
The canonical SMILES for (E)-1,1,1-trifluoro-3-methyl-4-(4-methylphenyl)but-3-en-2-imine is [H]/N=C(C(/C)=C/c1ccc(C)cc1)\C(F)(F)F.
What is the InChIKey of (E)-1,1,1-trifluoro-3-methyl-4-(4-methylphenyl)but-3-en-2-imine?
The InChIKey is WLSZWRYTWVITAD-SZFVZERQSA-N. The full InChI is InChI=1S/C12H12F3N/c1-8-3-5-10(6-4-8)7-9(2)11(16)12(13,14)15/h3-7,16H,1-2H3/b9-7+,16-11-.
What are the key properties of (E)-1,1,1-trifluoro-3-methyl-4-(4-methylphenyl)but-3-en-2-imine?
(E)-1,1,1-trifluoro-3-methyl-4-(4-methylphenyl)but-3-en-2-imine has a molecular weight of 227.23 g/mol, XLogP of 3.98, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1,1,1-trifluoro-3-methyl-4-(4-methylphenyl)but-3-en-2-imine is sourced from PubChem (CID 101372107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).