3-imino-4-methoxy-1-[4-(trifluoromethyl)phenyl]butan-1-one

C12H12F3NO2 — CID 90851822

IUPAC3-imino-4-methoxy-1-[4-(trifluoromethyl)phenyl]butan-1-one
SMILES[H]/N=C(\COC)CC(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H12F3NO2/c1-18-7-10(16)6-11(17)8-2-4-9(5-3-8)12(13,14)15/h2-5,16H,6-7H2,1H3/b16-10-
InChIKeyRGWHUUCZNSXKOX-YBEGLDIGSA-N
MW259.23 g/mol
LogP2.94
Rot. Bonds5

About 3-imino-4-methoxy-1-[4-(trifluoromethyl)phenyl]butan-1-one

3-imino-4-methoxy-1-[4-(trifluoromethyl)phenyl]butan-1-one (PubChem CID 90851822) has the molecular formula C12H12F3NO2 and a molecular weight of 259.23 g/mol. Its IUPAC name is 3-imino-4-methoxy-1-[4-(trifluoromethyl)phenyl]butan-1-one.

Molecular Properties

Compound Name3-imino-4-methoxy-1-[4-(trifluoromethyl)phenyl]butan-1-one
PubChem CID90851822
Molecular FormulaC12H12F3NO2
Molecular Weight259.23 g/mol
Exact Mass259.08
IUPAC Name3-imino-4-methoxy-1-[4-(trifluoromethyl)phenyl]butan-1-one
SMILES[H]/N=C(\COC)CC(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H12F3NO2/c1-18-7-10(16)6-11(17)8-2-4-9(5-3-8)12(13,14)15/h2-5,16H,6-7H2,1H3/b16-10-
InChIKeyRGWHUUCZNSXKOX-YBEGLDIGSA-N
XLogP2.94
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.23
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-imino-4-methoxy-1-[4-(trifluoromethyl)phenyl]butan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-Methoxy-4'-(trifluoromethyl)valerophenone
CID 527103
Ethyl 3-oxo-3-phenylpropanimidoate
CID 359954
(2E)-2-hydroxyimino-1-[4-(trifluoromethyl)phenyl]propan-1-one
CID 88770739
4,4,4-Trifluoro-3-imino-1-phenylbutan-1-one
CID 7325419
(5-Hexyl-4,5-dihydro-1,2-oxazol-3-yl)-phenylmethanone
CID 102009648
4-(Difluoromethoxy)-3-methyl-1-phenylbutan-1-one
CID 54407973
(2Z)-2-butoxyimino-3,3,3-trifluoro-1-phenylpropan-1-one
CID 58741648
ethyl (2E)-4-(2,4-difluorophenyl)-2-hydroxyimino-4-oxobutanoate
CID 87326315
2,2-dimethyl-1-[4-[(Z)-4,4,4-trifluoro-3-methoxybut-2-enimidoyl]phenyl]propan-1-one
CID 88249783
(2E)-2-butoxyimino-3,3,3-trifluoro-1-phenylpropan-1-one
CID 90704856
3-Imino-1-[4-(trifluoromethyl)phenyl]butan-1-one
CID 90931599
2-(3,6-dihydro-2H-1,4-oxazin-5-yl)-3-oxo-3-[4-(trifluoromethyl)phenyl]propanenitrile
CID 90977263

Frequently Asked Questions

What is the IUPAC name of 3-imino-4-methoxy-1-[4-(trifluoromethyl)phenyl]butan-1-one?
The IUPAC name of 3-imino-4-methoxy-1-[4-(trifluoromethyl)phenyl]butan-1-one (CID 90851822) is 3-imino-4-methoxy-1-[4-(trifluoromethyl)phenyl]butan-1-one.
What is the SMILES notation for 3-imino-4-methoxy-1-[4-(trifluoromethyl)phenyl]butan-1-one?
The canonical SMILES for 3-imino-4-methoxy-1-[4-(trifluoromethyl)phenyl]butan-1-one is [H]/N=C(\COC)CC(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 3-imino-4-methoxy-1-[4-(trifluoromethyl)phenyl]butan-1-one?
The InChIKey is RGWHUUCZNSXKOX-YBEGLDIGSA-N. The full InChI is InChI=1S/C12H12F3NO2/c1-18-7-10(16)6-11(17)8-2-4-9(5-3-8)12(13,14)15/h2-5,16H,6-7H2,1H3/b16-10-.
What are the key properties of 3-imino-4-methoxy-1-[4-(trifluoromethyl)phenyl]butan-1-one?
3-imino-4-methoxy-1-[4-(trifluoromethyl)phenyl]butan-1-one has a molecular weight of 259.23 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-imino-4-methoxy-1-[4-(trifluoromethyl)phenyl]butan-1-one is sourced from PubChem (CID 90851822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).