5-butyl-2-(2-chloro-3-fluorophenyl)-3-iminocyclopentan-1-one

C15H17ClFNO — CID 57136872

IUPAC5-butyl-2-(2-chloro-3-fluorophenyl)-3-iminocyclopentan-1-one
SMILES[H]/N=C1\CC(CCCC)C(=O)C1c1cccc(F)c1Cl
InChIInChI=1S/C15H17ClFNO/c1-2-3-5-9-8-12(18)13(15(9)19)10-6-4-7-11(17)14(10)16/h4,6-7,9,13,18H,2-3,5,8H2,1H3/b18-12+
InChIKeyYJAOPKZOQSZOMX-LDADJPATSA-N
MW281.76 g/mol
LogP4.36
Rot. Bonds4

About 5-butyl-2-(2-chloro-3-fluorophenyl)-3-iminocyclopentan-1-one

5-butyl-2-(2-chloro-3-fluorophenyl)-3-iminocyclopentan-1-one (PubChem CID 57136872) has the molecular formula C15H17ClFNO and a molecular weight of 281.76 g/mol. Its IUPAC name is 5-butyl-2-(2-chloro-3-fluorophenyl)-3-iminocyclopentan-1-one.

Molecular Properties

Compound Name5-butyl-2-(2-chloro-3-fluorophenyl)-3-iminocyclopentan-1-one
PubChem CID57136872
Molecular FormulaC15H17ClFNO
Molecular Weight281.76 g/mol
Exact Mass281.10
IUPAC Name5-butyl-2-(2-chloro-3-fluorophenyl)-3-iminocyclopentan-1-one
SMILES[H]/N=C1\CC(CCCC)C(=O)C1c1cccc(F)c1Cl
InChIInChI=1S/C15H17ClFNO/c1-2-3-5-9-8-12(18)13(15(9)19)10-6-4-7-11(17)14(10)16/h4,6-7,9,13,18H,2-3,5,8H2,1H3/b18-12+
InChIKeyYJAOPKZOQSZOMX-LDADJPATSA-N
XLogP4.36
TPSA40.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.76
LogP ≤ 54.36
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 5-butyl-2-(2-chloro-3-fluorophenyl)-3-iminocyclopentan-1-one?
The IUPAC name of 5-butyl-2-(2-chloro-3-fluorophenyl)-3-iminocyclopentan-1-one (CID 57136872) is 5-butyl-2-(2-chloro-3-fluorophenyl)-3-iminocyclopentan-1-one.
What is the SMILES notation for 5-butyl-2-(2-chloro-3-fluorophenyl)-3-iminocyclopentan-1-one?
The canonical SMILES for 5-butyl-2-(2-chloro-3-fluorophenyl)-3-iminocyclopentan-1-one is [H]/N=C1\CC(CCCC)C(=O)C1c1cccc(F)c1Cl.
What is the InChIKey of 5-butyl-2-(2-chloro-3-fluorophenyl)-3-iminocyclopentan-1-one?
The InChIKey is YJAOPKZOQSZOMX-LDADJPATSA-N. The full InChI is InChI=1S/C15H17ClFNO/c1-2-3-5-9-8-12(18)13(15(9)19)10-6-4-7-11(17)14(10)16/h4,6-7,9,13,18H,2-3,5,8H2,1H3/b18-12+.
What are the key properties of 5-butyl-2-(2-chloro-3-fluorophenyl)-3-iminocyclopentan-1-one?
5-butyl-2-(2-chloro-3-fluorophenyl)-3-iminocyclopentan-1-one has a molecular weight of 281.76 g/mol, XLogP of 4.36, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-2-(2-chloro-3-fluorophenyl)-3-iminocyclopentan-1-one is sourced from PubChem (CID 57136872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).