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

C13H12F3NO — CID 57034527

IUPAC3-imino-5-methyl-2-[3-(trifluoromethyl)phenyl]cyclopentan-1-one
SMILES[H]/N=C1\CC(C)C(=O)C1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H12F3NO/c1-7-5-10(17)11(12(7)18)8-3-2-4-9(6-8)13(14,15)16/h2-4,6-7,11,17H,5H2,1H3/b17-10+
InChIKeyNSCFKRAFCYPERX-LICLKQGHSA-N
MW255.24 g/mol
LogP3.42
Rot. Bonds1

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

3-imino-5-methyl-2-[3-(trifluoromethyl)phenyl]cyclopentan-1-one (PubChem CID 57034527) has the molecular formula C13H12F3NO and a molecular weight of 255.24 g/mol. Its IUPAC name is 3-imino-5-methyl-2-[3-(trifluoromethyl)phenyl]cyclopentan-1-one.

Molecular Properties

Compound Name3-imino-5-methyl-2-[3-(trifluoromethyl)phenyl]cyclopentan-1-one
PubChem CID57034527
Molecular FormulaC13H12F3NO
Molecular Weight255.24 g/mol
Exact Mass255.09
IUPAC Name3-imino-5-methyl-2-[3-(trifluoromethyl)phenyl]cyclopentan-1-one
SMILES[H]/N=C1\CC(C)C(=O)C1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H12F3NO/c1-7-5-10(17)11(12(7)18)8-3-2-4-9(6-8)13(14,15)16/h2-4,6-7,11,17H,5H2,1H3/b17-10+
InChIKeyNSCFKRAFCYPERX-LICLKQGHSA-N
XLogP3.42
TPSA40.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.24
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-(trifluoromethyl)phenyl]cyclopentan-1-one?
The IUPAC name of 3-imino-5-methyl-2-[3-(trifluoromethyl)phenyl]cyclopentan-1-one (CID 57034527) is 3-imino-5-methyl-2-[3-(trifluoromethyl)phenyl]cyclopentan-1-one.
What is the SMILES notation for 3-imino-5-methyl-2-[3-(trifluoromethyl)phenyl]cyclopentan-1-one?
The canonical SMILES for 3-imino-5-methyl-2-[3-(trifluoromethyl)phenyl]cyclopentan-1-one is [H]/N=C1\CC(C)C(=O)C1c1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-imino-5-methyl-2-[3-(trifluoromethyl)phenyl]cyclopentan-1-one?
The InChIKey is NSCFKRAFCYPERX-LICLKQGHSA-N. The full InChI is InChI=1S/C13H12F3NO/c1-7-5-10(17)11(12(7)18)8-3-2-4-9(6-8)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-(trifluoromethyl)phenyl]cyclopentan-1-one?
3-imino-5-methyl-2-[3-(trifluoromethyl)phenyl]cyclopentan-1-one has a molecular weight of 255.24 g/mol, XLogP of 3.42, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-imino-5-methyl-2-[3-(trifluoromethyl)phenyl]cyclopentan-1-one is sourced from PubChem (CID 57034527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).