5-(2-chloroethenyl)-3-methylimino-2-[3-propoxy-5-(trifluoromethyl)phenyl]cyclopentan-1-one

C18H19ClF3NO2 — CID 57043845

IUPAC5-(2-chloroethenyl)-3-methylimino-2-[3-propoxy-5-(trifluoromethyl)phenyl]cyclopentan-1-one
SMILESCCCOc1cc(C2C(=O)C(C=CCl)C/C2=N\C)cc(C(F)(F)F)c1
InChIInChI=1S/C18H19ClF3NO2/c1-3-6-25-14-8-12(7-13(10-14)18(20,21)22)16-15(23-2)9-11(4-5-19)17(16)24/h4-5,7-8,10-11,16H,3,6,9H2,1-2H3/b5-4?,23-15+
InChIKeyPCSSFRXDZZRPHV-OZPZYBFCSA-N
MW373.80 g/mol
LogP4.99
Rot. Bonds5

About 5-(2-chloroethenyl)-3-methylimino-2-[3-propoxy-5-(trifluoromethyl)phenyl]cyclopentan-1-one

5-(2-chloroethenyl)-3-methylimino-2-[3-propoxy-5-(trifluoromethyl)phenyl]cyclopentan-1-one (PubChem CID 57043845) has the molecular formula C18H19ClF3NO2 and a molecular weight of 373.80 g/mol. Its IUPAC name is 5-(2-chloroethenyl)-3-methylimino-2-[3-propoxy-5-(trifluoromethyl)phenyl]cyclopentan-1-one.

Molecular Properties

Compound Name5-(2-chloroethenyl)-3-methylimino-2-[3-propoxy-5-(trifluoromethyl)phenyl]cyclopentan-1-one
PubChem CID57043845
Molecular FormulaC18H19ClF3NO2
Molecular Weight373.80 g/mol
Exact Mass373.11
IUPAC Name5-(2-chloroethenyl)-3-methylimino-2-[3-propoxy-5-(trifluoromethyl)phenyl]cyclopentan-1-one
SMILESCCCOc1cc(C2C(=O)C(C=CCl)C/C2=N\C)cc(C(F)(F)F)c1
InChIInChI=1S/C18H19ClF3NO2/c1-3-6-25-14-8-12(7-13(10-14)18(20,21)22)16-15(23-2)9-11(4-5-19)17(16)24/h4-5,7-8,10-11,16H,3,6,9H2,1-2H3/b5-4?,23-15+
InChIKeyPCSSFRXDZZRPHV-OZPZYBFCSA-N
XLogP4.99
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.80
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-(2-chloroethenyl)-3-methylimino-2-[3-propoxy-5-(trifluoromethyl)phenyl]cyclopentan-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

Frequently Asked Questions

What is the IUPAC name of 5-(2-chloroethenyl)-3-methylimino-2-[3-propoxy-5-(trifluoromethyl)phenyl]cyclopentan-1-one?
The IUPAC name of 5-(2-chloroethenyl)-3-methylimino-2-[3-propoxy-5-(trifluoromethyl)phenyl]cyclopentan-1-one (CID 57043845) is 5-(2-chloroethenyl)-3-methylimino-2-[3-propoxy-5-(trifluoromethyl)phenyl]cyclopentan-1-one.
What is the SMILES notation for 5-(2-chloroethenyl)-3-methylimino-2-[3-propoxy-5-(trifluoromethyl)phenyl]cyclopentan-1-one?
The canonical SMILES for 5-(2-chloroethenyl)-3-methylimino-2-[3-propoxy-5-(trifluoromethyl)phenyl]cyclopentan-1-one is CCCOc1cc(C2C(=O)C(C=CCl)C/C2=N\C)cc(C(F)(F)F)c1.
What is the InChIKey of 5-(2-chloroethenyl)-3-methylimino-2-[3-propoxy-5-(trifluoromethyl)phenyl]cyclopentan-1-one?
The InChIKey is PCSSFRXDZZRPHV-OZPZYBFCSA-N. The full InChI is InChI=1S/C18H19ClF3NO2/c1-3-6-25-14-8-12(7-13(10-14)18(20,21)22)16-15(23-2)9-11(4-5-19)17(16)24/h4-5,7-8,10-11,16H,3,6,9H2,1-2H3/b5-4?,23-15+.
What are the key properties of 5-(2-chloroethenyl)-3-methylimino-2-[3-propoxy-5-(trifluoromethyl)phenyl]cyclopentan-1-one?
5-(2-chloroethenyl)-3-methylimino-2-[3-propoxy-5-(trifluoromethyl)phenyl]cyclopentan-1-one has a molecular weight of 373.80 g/mol, XLogP of 4.99, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloroethenyl)-3-methylimino-2-[3-propoxy-5-(trifluoromethyl)phenyl]cyclopentan-1-one is sourced from PubChem (CID 57043845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).