3-methyl-1-[4-[C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]butan-2-one

C21H22F3NO3 — CID 123786679

IUPAC3-methyl-1-[4-[C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]butan-2-one
SMILESCC(=NOCc1ccc(C(F)(F)F)cc1)c1ccc(OCC(=O)C(C)C)cc1
InChIInChI=1S/C21H22F3NO3/c1-14(2)20(26)13-27-19-10-6-17(7-11-19)15(3)25-28-12-16-4-8-18(9-5-16)21(22,23)24/h4-11,14H,12-13H2,1-3H3
InChIKeyQRTQIZWBHGTCAQ-UHFFFAOYSA-N
MW393.41 g/mol
LogP5.25
Rot. Bonds8

About 3-methyl-1-[4-[C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]butan-2-one

3-methyl-1-[4-[C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]butan-2-one (PubChem CID 123786679) has the molecular formula C21H22F3NO3 and a molecular weight of 393.41 g/mol. Its IUPAC name is 3-methyl-1-[4-[C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]butan-2-one.

Molecular Properties

Compound Name3-methyl-1-[4-[C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]butan-2-one
PubChem CID123786679
Molecular FormulaC21H22F3NO3
Molecular Weight393.41 g/mol
Exact Mass393.16
IUPAC Name3-methyl-1-[4-[C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]butan-2-one
SMILESCC(=NOCc1ccc(C(F)(F)F)cc1)c1ccc(OCC(=O)C(C)C)cc1
InChIInChI=1S/C21H22F3NO3/c1-14(2)20(26)13-27-19-10-6-17(7-11-19)15(3)25-28-12-16-4-8-18(9-5-16)21(22,23)24/h4-11,14H,12-13H2,1-3H3
InChIKeyQRTQIZWBHGTCAQ-UHFFFAOYSA-N
XLogP5.25
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.41
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(E)-N-hydroxy-C-[[4-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]methyl]carbonimidoyl]carbamic acid
CID 137002254
1-cyclobutyl-2-[4-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]ethanone
CID 86292802
(E)-1-(4-prop-2-ynoxyphenyl)-N-[[4-(trifluoromethyl)phenyl]methoxy]ethanimine
CID 118954273
2-[4-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]acetonitrile
CID 118238868
1-[[4-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]methyl]pyrrolidine-2,5-dione
CID 118238893
1-[[4-[C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]methyl]pyrrolidine-2,5-dione
CID 118954254
(E)-1-[4-(2H-tetrazol-5-ylmethoxy)phenyl]-N-[[4-(trifluoromethyl)phenyl]methoxy]ethanimine
CID 118248793
(E)-1-[4-(triazol-2-ylmethoxy)phenyl]-N-[[4-(trifluoromethyl)phenyl]methoxy]ethanimine
CID 118248780
N-[[4-(trifluoromethyl)phenyl]methoxy]-1-[4-[(1-tritylimidazol-4-yl)methoxy]phenyl]ethanimine
CID 140707689
(E)-N-[[4-(trifluoromethyl)phenyl]methoxy]-1-[4-[(1-tritylimidazol-4-yl)methoxy]phenyl]ethanimine
CID 118954283
2-[3-[4-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]phenyl]acetic acid
CID 59219227
2-[5-[[4-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]methyl]tetrazol-2-yl]ethanol
CID 118248832

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[4-[C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]butan-2-one?
The IUPAC name of 3-methyl-1-[4-[C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]butan-2-one (CID 123786679) is 3-methyl-1-[4-[C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]butan-2-one.
What is the SMILES notation for 3-methyl-1-[4-[C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]butan-2-one?
The canonical SMILES for 3-methyl-1-[4-[C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]butan-2-one is CC(=NOCc1ccc(C(F)(F)F)cc1)c1ccc(OCC(=O)C(C)C)cc1.
What is the InChIKey of 3-methyl-1-[4-[C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]butan-2-one?
The InChIKey is QRTQIZWBHGTCAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3NO3/c1-14(2)20(26)13-27-19-10-6-17(7-11-19)15(3)25-28-12-16-4-8-18(9-5-16)21(22,23)24/h4-11,14H,12-13H2,1-3H3.
What are the key properties of 3-methyl-1-[4-[C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]butan-2-one?
3-methyl-1-[4-[C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]butan-2-one has a molecular weight of 393.41 g/mol, XLogP of 5.25, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[4-[C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]butan-2-one is sourced from PubChem (CID 123786679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).