N-[3-methyl-4-[4-(trifluoromethylsulfanyl)phenoxy]phenyl]methanimine

C15H12F3NOS — CID 131999482

IUPACN-[3-methyl-4-[4-(trifluoromethylsulfanyl)phenoxy]phenyl]methanimine
SMILESC=Nc1ccc(Oc2ccc(SC(F)(F)F)cc2)c(C)c1
InChIInChI=1S/C15H12F3NOS/c1-10-9-11(19-2)3-8-14(10)20-12-4-6-13(7-5-12)21-15(16,17)18/h3-9H,2H2,1H3
InChIKeyHGMIFQBBBYIARJ-UHFFFAOYSA-N
MW311.33 g/mol
LogP5.73
Rot. Bonds4

About N-[3-methyl-4-[4-(trifluoromethylsulfanyl)phenoxy]phenyl]methanimine

N-[3-methyl-4-[4-(trifluoromethylsulfanyl)phenoxy]phenyl]methanimine (PubChem CID 131999482) has the molecular formula C15H12F3NOS and a molecular weight of 311.33 g/mol. Its IUPAC name is N-[3-methyl-4-[4-(trifluoromethylsulfanyl)phenoxy]phenyl]methanimine.

Molecular Properties

Compound NameN-[3-methyl-4-[4-(trifluoromethylsulfanyl)phenoxy]phenyl]methanimine
PubChem CID131999482
Molecular FormulaC15H12F3NOS
Molecular Weight311.33 g/mol
Exact Mass311.06
IUPAC NameN-[3-methyl-4-[4-(trifluoromethylsulfanyl)phenoxy]phenyl]methanimine
SMILESC=Nc1ccc(Oc2ccc(SC(F)(F)F)cc2)c(C)c1
InChIInChI=1S/C15H12F3NOS/c1-10-9-11(19-2)3-8-14(10)20-12-4-6-13(7-5-12)21-15(16,17)18/h3-9H,2H2,1H3
InChIKeyHGMIFQBBBYIARJ-UHFFFAOYSA-N
XLogP5.73
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.33
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 N-[3-methyl-4-[4-(trifluoromethylsulfanyl)phenoxy]phenyl]methanimine?
The IUPAC name of N-[3-methyl-4-[4-(trifluoromethylsulfanyl)phenoxy]phenyl]methanimine (CID 131999482) is N-[3-methyl-4-[4-(trifluoromethylsulfanyl)phenoxy]phenyl]methanimine.
What is the SMILES notation for N-[3-methyl-4-[4-(trifluoromethylsulfanyl)phenoxy]phenyl]methanimine?
The canonical SMILES for N-[3-methyl-4-[4-(trifluoromethylsulfanyl)phenoxy]phenyl]methanimine is C=Nc1ccc(Oc2ccc(SC(F)(F)F)cc2)c(C)c1.
What is the InChIKey of N-[3-methyl-4-[4-(trifluoromethylsulfanyl)phenoxy]phenyl]methanimine?
The InChIKey is HGMIFQBBBYIARJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3NOS/c1-10-9-11(19-2)3-8-14(10)20-12-4-6-13(7-5-12)21-15(16,17)18/h3-9H,2H2,1H3.
What are the key properties of N-[3-methyl-4-[4-(trifluoromethylsulfanyl)phenoxy]phenyl]methanimine?
N-[3-methyl-4-[4-(trifluoromethylsulfanyl)phenoxy]phenyl]methanimine has a molecular weight of 311.33 g/mol, XLogP of 5.73, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-methyl-4-[4-(trifluoromethylsulfanyl)phenoxy]phenyl]methanimine is sourced from PubChem (CID 131999482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).