N-tert-butyl-1-[3-(trifluoromethyl)phenyl]methanimine oxide

C12H14F3NO — CID 15748959

IUPACN-tert-butyl-1-[3-(trifluoromethyl)phenyl]methanimine oxide
SMILESCC(C)(C)/[N+]([O-])=C/c1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H14F3NO/c1-11(2,3)16(17)8-9-5-4-6-10(7-9)12(13,14)15/h4-8H,1-3H3/b16-8-
InChIKeyOMZZKSPKGZRPLJ-PXNMLYILSA-N
MW245.24 g/mol
LogP3.43
Rot. Bonds1

About N-tert-butyl-1-[3-(trifluoromethyl)phenyl]methanimine oxide

N-tert-butyl-1-[3-(trifluoromethyl)phenyl]methanimine oxide (PubChem CID 15748959) has the molecular formula C12H14F3NO and a molecular weight of 245.24 g/mol. Its IUPAC name is N-tert-butyl-1-[3-(trifluoromethyl)phenyl]methanimine oxide.

Molecular Properties

Compound NameN-tert-butyl-1-[3-(trifluoromethyl)phenyl]methanimine oxide
PubChem CID15748959
Molecular FormulaC12H14F3NO
Molecular Weight245.24 g/mol
Exact Mass245.10
IUPAC NameN-tert-butyl-1-[3-(trifluoromethyl)phenyl]methanimine oxide
SMILESCC(C)(C)/[N+]([O-])=C/c1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H14F3NO/c1-11(2,3)16(17)8-9-5-4-6-10(7-9)12(13,14)15/h4-8H,1-3H3/b16-8-
InChIKeyOMZZKSPKGZRPLJ-PXNMLYILSA-N
XLogP3.43
TPSA26.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.24
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-[3-(trifluoromethyl)phenyl]methanimine oxide?
The IUPAC name of N-tert-butyl-1-[3-(trifluoromethyl)phenyl]methanimine oxide (CID 15748959) is N-tert-butyl-1-[3-(trifluoromethyl)phenyl]methanimine oxide.
What is the SMILES notation for N-tert-butyl-1-[3-(trifluoromethyl)phenyl]methanimine oxide?
The canonical SMILES for N-tert-butyl-1-[3-(trifluoromethyl)phenyl]methanimine oxide is CC(C)(C)/[N+]([O-])=C/c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-tert-butyl-1-[3-(trifluoromethyl)phenyl]methanimine oxide?
The InChIKey is OMZZKSPKGZRPLJ-PXNMLYILSA-N. The full InChI is InChI=1S/C12H14F3NO/c1-11(2,3)16(17)8-9-5-4-6-10(7-9)12(13,14)15/h4-8H,1-3H3/b16-8-.
What are the key properties of N-tert-butyl-1-[3-(trifluoromethyl)phenyl]methanimine oxide?
N-tert-butyl-1-[3-(trifluoromethyl)phenyl]methanimine oxide has a molecular weight of 245.24 g/mol, XLogP of 3.43, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-1-[3-(trifluoromethyl)phenyl]methanimine oxide is sourced from PubChem (CID 15748959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).