2-(3,5-difluorophenyl)-3-imino-5-methylcyclopentan-1-one

C12H11F2NO — CID 57163078

IUPAC2-(3,5-difluorophenyl)-3-imino-5-methylcyclopentan-1-one
SMILES[H]/N=C1\CC(C)C(=O)C1c1cc(F)cc(F)c1
InChIInChI=1S/C12H11F2NO/c1-6-2-10(15)11(12(6)16)7-3-8(13)5-9(14)4-7/h3-6,11,15H,2H2,1H3/b15-10+
InChIKeyJHCNXDGLDOUJAI-XNTDXEJSSA-N
MW223.22 g/mol
LogP2.68
Rot. Bonds1

About 2-(3,5-difluorophenyl)-3-imino-5-methylcyclopentan-1-one

2-(3,5-difluorophenyl)-3-imino-5-methylcyclopentan-1-one (PubChem CID 57163078) has the molecular formula C12H11F2NO and a molecular weight of 223.22 g/mol. Its IUPAC name is 2-(3,5-difluorophenyl)-3-imino-5-methylcyclopentan-1-one.

Molecular Properties

Compound Name2-(3,5-difluorophenyl)-3-imino-5-methylcyclopentan-1-one
PubChem CID57163078
Molecular FormulaC12H11F2NO
Molecular Weight223.22 g/mol
Exact Mass223.08
IUPAC Name2-(3,5-difluorophenyl)-3-imino-5-methylcyclopentan-1-one
SMILES[H]/N=C1\CC(C)C(=O)C1c1cc(F)cc(F)c1
InChIInChI=1S/C12H11F2NO/c1-6-2-10(15)11(12(6)16)7-3-8(13)5-9(14)4-7/h3-6,11,15H,2H2,1H3/b15-10+
InChIKeyJHCNXDGLDOUJAI-XNTDXEJSSA-N
XLogP2.68
TPSA40.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.22
LogP ≤ 52.68
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 2-(3,5-difluorophenyl)-3-imino-5-methylcyclopentan-1-one?
The IUPAC name of 2-(3,5-difluorophenyl)-3-imino-5-methylcyclopentan-1-one (CID 57163078) is 2-(3,5-difluorophenyl)-3-imino-5-methylcyclopentan-1-one.
What is the SMILES notation for 2-(3,5-difluorophenyl)-3-imino-5-methylcyclopentan-1-one?
The canonical SMILES for 2-(3,5-difluorophenyl)-3-imino-5-methylcyclopentan-1-one is [H]/N=C1\CC(C)C(=O)C1c1cc(F)cc(F)c1.
What is the InChIKey of 2-(3,5-difluorophenyl)-3-imino-5-methylcyclopentan-1-one?
The InChIKey is JHCNXDGLDOUJAI-XNTDXEJSSA-N. The full InChI is InChI=1S/C12H11F2NO/c1-6-2-10(15)11(12(6)16)7-3-8(13)5-9(14)4-7/h3-6,11,15H,2H2,1H3/b15-10+.
What are the key properties of 2-(3,5-difluorophenyl)-3-imino-5-methylcyclopentan-1-one?
2-(3,5-difluorophenyl)-3-imino-5-methylcyclopentan-1-one has a molecular weight of 223.22 g/mol, XLogP of 2.68, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-difluorophenyl)-3-imino-5-methylcyclopentan-1-one is sourced from PubChem (CID 57163078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).