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

C13H14F3NO2 — CID 91437526

IUPAC3-imino-4-methoxy-1-[4-(trifluoromethyl)phenyl]pentan-1-one
SMILES[H]/N=C(/CC(=O)c1ccc(C(F)(F)F)cc1)C(C)OC
InChIInChI=1S/C13H14F3NO2/c1-8(19-2)11(17)7-12(18)9-3-5-10(6-4-9)13(14,15)16/h3-6,8,17H,7H2,1-2H3/b17-11-
InChIKeyBZJSHANBBZZFPW-BOPFTXTBSA-N
MW273.25 g/mol
LogP3.33
Rot. Bonds5

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

3-imino-4-methoxy-1-[4-(trifluoromethyl)phenyl]pentan-1-one (PubChem CID 91437526) has the molecular formula C13H14F3NO2 and a molecular weight of 273.25 g/mol. Its IUPAC name is 3-imino-4-methoxy-1-[4-(trifluoromethyl)phenyl]pentan-1-one.

Molecular Properties

Compound Name3-imino-4-methoxy-1-[4-(trifluoromethyl)phenyl]pentan-1-one
PubChem CID91437526
Molecular FormulaC13H14F3NO2
Molecular Weight273.25 g/mol
Exact Mass273.10
IUPAC Name3-imino-4-methoxy-1-[4-(trifluoromethyl)phenyl]pentan-1-one
SMILES[H]/N=C(/CC(=O)c1ccc(C(F)(F)F)cc1)C(C)OC
InChIInChI=1S/C13H14F3NO2/c1-8(19-2)11(17)7-12(18)9-3-5-10(6-4-9)13(14,15)16/h3-6,8,17H,7H2,1-2H3/b17-11-
InChIKeyBZJSHANBBZZFPW-BOPFTXTBSA-N
XLogP3.33
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.25
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-imino-4-methoxy-1-[4-(trifluoromethyl)phenyl]pentan-1-one?
The IUPAC name of 3-imino-4-methoxy-1-[4-(trifluoromethyl)phenyl]pentan-1-one (CID 91437526) is 3-imino-4-methoxy-1-[4-(trifluoromethyl)phenyl]pentan-1-one.
What is the SMILES notation for 3-imino-4-methoxy-1-[4-(trifluoromethyl)phenyl]pentan-1-one?
The canonical SMILES for 3-imino-4-methoxy-1-[4-(trifluoromethyl)phenyl]pentan-1-one is [H]/N=C(/CC(=O)c1ccc(C(F)(F)F)cc1)C(C)OC.
What is the InChIKey of 3-imino-4-methoxy-1-[4-(trifluoromethyl)phenyl]pentan-1-one?
The InChIKey is BZJSHANBBZZFPW-BOPFTXTBSA-N. The full InChI is InChI=1S/C13H14F3NO2/c1-8(19-2)11(17)7-12(18)9-3-5-10(6-4-9)13(14,15)16/h3-6,8,17H,7H2,1-2H3/b17-11-.
What are the key properties of 3-imino-4-methoxy-1-[4-(trifluoromethyl)phenyl]pentan-1-one?
3-imino-4-methoxy-1-[4-(trifluoromethyl)phenyl]pentan-1-one has a molecular weight of 273.25 g/mol, XLogP of 3.33, 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]pentan-1-one is sourced from PubChem (CID 91437526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).