2-[2-methoxy-3-(trifluoromethyl)phenyl]-3-methylimino-5-prop-2-enylcyclopentan-1-one

C17H18F3NO2 — CID 57288293

IUPAC2-[2-methoxy-3-(trifluoromethyl)phenyl]-3-methylimino-5-prop-2-enylcyclopentan-1-one
SMILESC=CCC1C/C(=N\C)C(c2cccc(C(F)(F)F)c2OC)C1=O
InChIInChI=1S/C17H18F3NO2/c1-4-6-10-9-13(21-2)14(15(10)22)11-7-5-8-12(16(11)23-3)17(18,19)20/h4-5,7-8,10,14H,1,6,9H2,2-3H3/b21-13+
InChIKeyFTECGEXJJCAOSY-FYJGNVAPSA-N
MW325.33 g/mol
LogP4.03
Rot. Bonds4

About 2-[2-methoxy-3-(trifluoromethyl)phenyl]-3-methylimino-5-prop-2-enylcyclopentan-1-one

2-[2-methoxy-3-(trifluoromethyl)phenyl]-3-methylimino-5-prop-2-enylcyclopentan-1-one (PubChem CID 57288293) has the molecular formula C17H18F3NO2 and a molecular weight of 325.33 g/mol. Its IUPAC name is 2-[2-methoxy-3-(trifluoromethyl)phenyl]-3-methylimino-5-prop-2-enylcyclopentan-1-one.

Molecular Properties

Compound Name2-[2-methoxy-3-(trifluoromethyl)phenyl]-3-methylimino-5-prop-2-enylcyclopentan-1-one
PubChem CID57288293
Molecular FormulaC17H18F3NO2
Molecular Weight325.33 g/mol
Exact Mass325.13
IUPAC Name2-[2-methoxy-3-(trifluoromethyl)phenyl]-3-methylimino-5-prop-2-enylcyclopentan-1-one
SMILESC=CCC1C/C(=N\C)C(c2cccc(C(F)(F)F)c2OC)C1=O
InChIInChI=1S/C17H18F3NO2/c1-4-6-10-9-13(21-2)14(15(10)22)11-7-5-8-12(16(11)23-3)17(18,19)20/h4-5,7-8,10,14H,1,6,9H2,2-3H3/b21-13+
InChIKeyFTECGEXJJCAOSY-FYJGNVAPSA-N
XLogP4.03
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.33
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(2-Chloroethenyl)-3-methylimino-2-[3-propoxy-5-(trifluoromethyl)phenyl]cyclopentan-1-one
CID 57043845
2-[3-(Difluoromethoxy)phenyl]-5-methyl-3-methyliminocyclopentan-1-one
CID 57052899
3-Imino-2-[3-methoxy-5-(trifluoromethyl)phenyl]-5-phenylcyclopentan-1-one
CID 57115563
5-[8-Methoxy-3-methyl-2-(trifluoromethyl)naphthalen-1-yl]-3-methylimino-2-[3-(trifluoromethyl)phenyl]cyclopentan-1-one
CID 57141679
5-Methyl-3-methylimino-2-[3-(trifluoromethoxy)phenyl]cyclopentan-1-one
CID 57155484
5-Benzyl-3-methylimino-2-[2-propan-2-yloxy-3-(trifluoromethyl)phenyl]cyclopentan-1-one
CID 57156290
3-Methylimino-5-phenyl-2-[3-(trifluoromethoxy)phenyl]cyclopentan-1-one
CID 57186047
2-[3-(Difluoromethoxy)phenyl]-3-imino-5-methylcyclopentan-1-one
CID 57218395
3-Imino-2-[2-methoxy-3-(trifluoromethyl)phenyl]-5-prop-2-enylcyclopentan-1-one
CID 57245853
3-Imino-5-methyl-2-[3-(trifluoromethoxy)phenyl]cyclopentan-1-one
CID 57285779
5-Benzyl-3-imino-2-[2-propan-2-yloxy-3-(trifluoromethyl)phenyl]cyclopentan-1-one
CID 57288724
1-[(4R)-5-acetyl-4-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-3,4-dihydropyridin-3-yl]ethanone
CID 8000907

Frequently Asked Questions

What is the IUPAC name of 2-[2-methoxy-3-(trifluoromethyl)phenyl]-3-methylimino-5-prop-2-enylcyclopentan-1-one?
The IUPAC name of 2-[2-methoxy-3-(trifluoromethyl)phenyl]-3-methylimino-5-prop-2-enylcyclopentan-1-one (CID 57288293) is 2-[2-methoxy-3-(trifluoromethyl)phenyl]-3-methylimino-5-prop-2-enylcyclopentan-1-one.
What is the SMILES notation for 2-[2-methoxy-3-(trifluoromethyl)phenyl]-3-methylimino-5-prop-2-enylcyclopentan-1-one?
The canonical SMILES for 2-[2-methoxy-3-(trifluoromethyl)phenyl]-3-methylimino-5-prop-2-enylcyclopentan-1-one is C=CCC1C/C(=N\C)C(c2cccc(C(F)(F)F)c2OC)C1=O.
What is the InChIKey of 2-[2-methoxy-3-(trifluoromethyl)phenyl]-3-methylimino-5-prop-2-enylcyclopentan-1-one?
The InChIKey is FTECGEXJJCAOSY-FYJGNVAPSA-N. The full InChI is InChI=1S/C17H18F3NO2/c1-4-6-10-9-13(21-2)14(15(10)22)11-7-5-8-12(16(11)23-3)17(18,19)20/h4-5,7-8,10,14H,1,6,9H2,2-3H3/b21-13+.
What are the key properties of 2-[2-methoxy-3-(trifluoromethyl)phenyl]-3-methylimino-5-prop-2-enylcyclopentan-1-one?
2-[2-methoxy-3-(trifluoromethyl)phenyl]-3-methylimino-5-prop-2-enylcyclopentan-1-one has a molecular weight of 325.33 g/mol, XLogP of 4.03, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methoxy-3-(trifluoromethyl)phenyl]-3-methylimino-5-prop-2-enylcyclopentan-1-one is sourced from PubChem (CID 57288293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).