ethane;N-[2-ethenyl-4-methyl-5-(trifluoromethyl)phenyl]methanimine

C13H16F3N — CID 143662990

IUPACethane;N-[2-ethenyl-4-methyl-5-(trifluoromethyl)phenyl]methanimine
SMILESC=Cc1cc(C)c(C(F)(F)F)cc1N=C.CC
InChIInChI=1S/C11H10F3N.C2H6/c1-4-8-5-7(2)9(11(12,13)14)6-10(8)15-3;1-2/h4-6H,1,3H2,2H3;1-2H3
InChIKeyVHXIFJWGBNAIRB-UHFFFAOYSA-N
MW243.27 g/mol
LogP5.02
Rot. Bonds2

About ethane;N-[2-ethenyl-4-methyl-5-(trifluoromethyl)phenyl]methanimine

ethane;N-[2-ethenyl-4-methyl-5-(trifluoromethyl)phenyl]methanimine (PubChem CID 143662990) has the molecular formula C13H16F3N and a molecular weight of 243.27 g/mol. Its IUPAC name is ethane;N-[2-ethenyl-4-methyl-5-(trifluoromethyl)phenyl]methanimine.

Molecular Properties

Compound Nameethane;N-[2-ethenyl-4-methyl-5-(trifluoromethyl)phenyl]methanimine
PubChem CID143662990
Molecular FormulaC13H16F3N
Molecular Weight243.27 g/mol
Exact Mass243.12
IUPAC Nameethane;N-[2-ethenyl-4-methyl-5-(trifluoromethyl)phenyl]methanimine
SMILESC=Cc1cc(C)c(C(F)(F)F)cc1N=C.CC
InChIInChI=1S/C11H10F3N.C2H6/c1-4-8-5-7(2)9(11(12,13)14)6-10(8)15-3;1-2/h4-6H,1,3H2,2H3;1-2H3
InChIKeyVHXIFJWGBNAIRB-UHFFFAOYSA-N
XLogP5.02
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500243.27
LogP ≤ 55.02
H-Bond Donors ≤ 50
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 ethane;N-[2-ethenyl-4-methyl-5-(trifluoromethyl)phenyl]methanimine?
The IUPAC name of ethane;N-[2-ethenyl-4-methyl-5-(trifluoromethyl)phenyl]methanimine (CID 143662990) is ethane;N-[2-ethenyl-4-methyl-5-(trifluoromethyl)phenyl]methanimine.
What is the SMILES notation for ethane;N-[2-ethenyl-4-methyl-5-(trifluoromethyl)phenyl]methanimine?
The canonical SMILES for ethane;N-[2-ethenyl-4-methyl-5-(trifluoromethyl)phenyl]methanimine is C=Cc1cc(C)c(C(F)(F)F)cc1N=C.CC.
What is the InChIKey of ethane;N-[2-ethenyl-4-methyl-5-(trifluoromethyl)phenyl]methanimine?
The InChIKey is VHXIFJWGBNAIRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3N.C2H6/c1-4-8-5-7(2)9(11(12,13)14)6-10(8)15-3;1-2/h4-6H,1,3H2,2H3;1-2H3.
What are the key properties of ethane;N-[2-ethenyl-4-methyl-5-(trifluoromethyl)phenyl]methanimine?
ethane;N-[2-ethenyl-4-methyl-5-(trifluoromethyl)phenyl]methanimine has a molecular weight of 243.27 g/mol, XLogP of 5.02, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-[2-ethenyl-4-methyl-5-(trifluoromethyl)phenyl]methanimine is sourced from PubChem (CID 143662990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).