3-imino-5-methyl-2-[3-(trifluoromethoxy)phenyl]cyclopentan-1-one

C13H12F3NO2 — CID 57285779

IUPAC3-imino-5-methyl-2-[3-(trifluoromethoxy)phenyl]cyclopentan-1-one
SMILES[H]/N=C1\CC(C)C(=O)C1c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C13H12F3NO2/c1-7-5-10(17)11(12(7)18)8-3-2-4-9(6-8)19-13(14,15)16/h2-4,6-7,11,17H,5H2,1H3/b17-10+
InChIKeyOHJOTRSZBUEYKV-LICLKQGHSA-N
MW271.24 g/mol
LogP3.30
Rot. Bonds2

About 3-imino-5-methyl-2-[3-(trifluoromethoxy)phenyl]cyclopentan-1-one

3-imino-5-methyl-2-[3-(trifluoromethoxy)phenyl]cyclopentan-1-one (PubChem CID 57285779) has the molecular formula C13H12F3NO2 and a molecular weight of 271.24 g/mol. Its IUPAC name is 3-imino-5-methyl-2-[3-(trifluoromethoxy)phenyl]cyclopentan-1-one.

Molecular Properties

Compound Name3-imino-5-methyl-2-[3-(trifluoromethoxy)phenyl]cyclopentan-1-one
PubChem CID57285779
Molecular FormulaC13H12F3NO2
Molecular Weight271.24 g/mol
Exact Mass271.08
IUPAC Name3-imino-5-methyl-2-[3-(trifluoromethoxy)phenyl]cyclopentan-1-one
SMILES[H]/N=C1\CC(C)C(=O)C1c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C13H12F3NO2/c1-7-5-10(17)11(12(7)18)8-3-2-4-9(6-8)19-13(14,15)16/h2-4,6-7,11,17H,5H2,1H3/b17-10+
InChIKeyOHJOTRSZBUEYKV-LICLKQGHSA-N
XLogP3.30
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.24
LogP ≤ 53.30
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-5-methyl-2-[3-(trifluoromethoxy)phenyl]cyclopentan-1-one?
The IUPAC name of 3-imino-5-methyl-2-[3-(trifluoromethoxy)phenyl]cyclopentan-1-one (CID 57285779) is 3-imino-5-methyl-2-[3-(trifluoromethoxy)phenyl]cyclopentan-1-one.
What is the SMILES notation for 3-imino-5-methyl-2-[3-(trifluoromethoxy)phenyl]cyclopentan-1-one?
The canonical SMILES for 3-imino-5-methyl-2-[3-(trifluoromethoxy)phenyl]cyclopentan-1-one is [H]/N=C1\CC(C)C(=O)C1c1cccc(OC(F)(F)F)c1.
What is the InChIKey of 3-imino-5-methyl-2-[3-(trifluoromethoxy)phenyl]cyclopentan-1-one?
The InChIKey is OHJOTRSZBUEYKV-LICLKQGHSA-N. The full InChI is InChI=1S/C13H12F3NO2/c1-7-5-10(17)11(12(7)18)8-3-2-4-9(6-8)19-13(14,15)16/h2-4,6-7,11,17H,5H2,1H3/b17-10+.
What are the key properties of 3-imino-5-methyl-2-[3-(trifluoromethoxy)phenyl]cyclopentan-1-one?
3-imino-5-methyl-2-[3-(trifluoromethoxy)phenyl]cyclopentan-1-one has a molecular weight of 271.24 g/mol, XLogP of 3.30, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-imino-5-methyl-2-[3-(trifluoromethoxy)phenyl]cyclopentan-1-one is sourced from PubChem (CID 57285779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).