N-tert-butyl-1-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]methanimine oxide

C13H16F3NO3S — CID 75215961

IUPACN-tert-butyl-1-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]methanimine oxide
SMILESCC(C)(C)[N+]([O-])=Cc1ccc(C(F)(F)F)cc1S(C)(=O)=O
InChIInChI=1S/C13H16F3NO3S/c1-12(2,3)17(18)8-9-5-6-10(13(14,15)16)7-11(9)21(4,19)20/h5-8H,1-4H3
InChIKeyFRSWQPHKKVHMPJ-UHFFFAOYSA-N
MW323.34 g/mol
LogP2.84
Rot. Bonds2

About N-tert-butyl-1-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]methanimine oxide

N-tert-butyl-1-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]methanimine oxide (PubChem CID 75215961) has the molecular formula C13H16F3NO3S and a molecular weight of 323.34 g/mol. Its IUPAC name is N-tert-butyl-1-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]methanimine oxide.

Molecular Properties

Compound NameN-tert-butyl-1-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]methanimine oxide
PubChem CID75215961
Molecular FormulaC13H16F3NO3S
Molecular Weight323.34 g/mol
Exact Mass323.08
IUPAC NameN-tert-butyl-1-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]methanimine oxide
SMILESCC(C)(C)[N+]([O-])=Cc1ccc(C(F)(F)F)cc1S(C)(=O)=O
InChIInChI=1S/C13H16F3NO3S/c1-12(2,3)17(18)8-9-5-6-10(13(14,15)16)7-11(9)21(4,19)20/h5-8H,1-4H3
InChIKeyFRSWQPHKKVHMPJ-UHFFFAOYSA-N
XLogP2.84
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.34
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-1-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]methanimine oxide?
The IUPAC name of N-tert-butyl-1-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]methanimine oxide (CID 75215961) is N-tert-butyl-1-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]methanimine oxide.
What is the SMILES notation for N-tert-butyl-1-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]methanimine oxide?
The canonical SMILES for N-tert-butyl-1-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]methanimine oxide is CC(C)(C)[N+]([O-])=Cc1ccc(C(F)(F)F)cc1S(C)(=O)=O.
What is the InChIKey of N-tert-butyl-1-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]methanimine oxide?
The InChIKey is FRSWQPHKKVHMPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO3S/c1-12(2,3)17(18)8-9-5-6-10(13(14,15)16)7-11(9)21(4,19)20/h5-8H,1-4H3.
What are the key properties of N-tert-butyl-1-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]methanimine oxide?
N-tert-butyl-1-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]methanimine oxide has a molecular weight of 323.34 g/mol, XLogP of 2.84, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-1-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]methanimine oxide is sourced from PubChem (CID 75215961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).