N-tert-butyl-1-[4-(trifluoromethoxy)phenyl]methanimine oxide

C12H14F3NO2 — CID 20640189

IUPACN-tert-butyl-1-[4-(trifluoromethoxy)phenyl]methanimine oxide
SMILESCC(C)(C)/[N+]([O-])=C/c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C12H14F3NO2/c1-11(2,3)16(17)8-9-4-6-10(7-5-9)18-12(13,14)15/h4-8H,1-3H3/b16-8-
InChIKeyBFWHLHDYPYFOLO-PXNMLYILSA-N
MW261.24 g/mol
LogP3.31
Rot. Bonds2

About N-tert-butyl-1-[4-(trifluoromethoxy)phenyl]methanimine oxide

N-tert-butyl-1-[4-(trifluoromethoxy)phenyl]methanimine oxide (PubChem CID 20640189) has the molecular formula C12H14F3NO2 and a molecular weight of 261.24 g/mol. Its IUPAC name is N-tert-butyl-1-[4-(trifluoromethoxy)phenyl]methanimine oxide.

Molecular Properties

Compound NameN-tert-butyl-1-[4-(trifluoromethoxy)phenyl]methanimine oxide
PubChem CID20640189
Molecular FormulaC12H14F3NO2
Molecular Weight261.24 g/mol
Exact Mass261.10
IUPAC NameN-tert-butyl-1-[4-(trifluoromethoxy)phenyl]methanimine oxide
SMILESCC(C)(C)/[N+]([O-])=C/c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C12H14F3NO2/c1-11(2,3)16(17)8-9-4-6-10(7-5-9)18-12(13,14)15/h4-8H,1-3H3/b16-8-
InChIKeyBFWHLHDYPYFOLO-PXNMLYILSA-N
XLogP3.31
TPSA35.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.24
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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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Related Compounds

1,4-bis[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]benzene
CID 23625072
1-(2-nitroprop-1-enyl)-4-(trifluoromethoxy)benzene
CID 53396123
1-[(Z)-prop-1-enyl]-4-(trifluoromethoxy)benzene
CID 153000469
(Z)-3-[4-(trifluoromethoxy)phenyl]prop-2-enal
CID 122129912
1-(2-phenylethenyl)-4-(trifluoromethoxy)benzene
CID 138115533
dimethyl-[4-(trifluoromethoxy)phenyl]-λ3-iodane
CID 162561670
2-methyl-3-[4-(trifluoromethoxy)phenyl]prop-2-enal
CID 79330887
4-[2-[4-(trifluoromethoxy)phenyl]ethenyl]aniline
CID 72575162
4-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]aniline
CID 59838870
(NE,S)-2-methyl-N-[[4-(trifluoromethoxy)phenyl]methylidene]propane-2-sulfinamide
CID 58570940
methane;1-methyl-4-(trifluoromethoxy)benzene
CID 160675977
hydroxy-methyl-oxo-[[4-(trifluoromethoxy)phenyl]methylidene]-λ6-sulfane
CID 91281565

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-1-[4-(trifluoromethoxy)phenyl]methanimine oxide?
The IUPAC name of N-tert-butyl-1-[4-(trifluoromethoxy)phenyl]methanimine oxide (CID 20640189) is N-tert-butyl-1-[4-(trifluoromethoxy)phenyl]methanimine oxide.
What is the SMILES notation for N-tert-butyl-1-[4-(trifluoromethoxy)phenyl]methanimine oxide?
The canonical SMILES for N-tert-butyl-1-[4-(trifluoromethoxy)phenyl]methanimine oxide is CC(C)(C)/[N+]([O-])=C/c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of N-tert-butyl-1-[4-(trifluoromethoxy)phenyl]methanimine oxide?
The InChIKey is BFWHLHDYPYFOLO-PXNMLYILSA-N. The full InChI is InChI=1S/C12H14F3NO2/c1-11(2,3)16(17)8-9-4-6-10(7-5-9)18-12(13,14)15/h4-8H,1-3H3/b16-8-.
What are the key properties of N-tert-butyl-1-[4-(trifluoromethoxy)phenyl]methanimine oxide?
N-tert-butyl-1-[4-(trifluoromethoxy)phenyl]methanimine oxide has a molecular weight of 261.24 g/mol, XLogP of 3.31, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-1-[4-(trifluoromethoxy)phenyl]methanimine oxide is sourced from PubChem (CID 20640189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).