1-(3,5-difluorophenyl)-2-iminoethanone

C8H5F2NO — CID 57013963

IUPAC1-(3,5-difluorophenyl)-2-iminoethanone
SMILES[H]/N=C/C(=O)c1cc(F)cc(F)c1
InChIInChI=1S/C8H5F2NO/c9-6-1-5(8(12)4-11)2-7(10)3-6/h1-4,11H/b11-4+
InChIKeyPTAWSEIOENAAHP-NYYWCZLTSA-N
MW169.13 g/mol
LogP1.80
Rot. Bonds2

About 1-(3,5-difluorophenyl)-2-iminoethanone

1-(3,5-difluorophenyl)-2-iminoethanone (PubChem CID 57013963) has the molecular formula C8H5F2NO and a molecular weight of 169.13 g/mol. Its IUPAC name is 1-(3,5-difluorophenyl)-2-iminoethanone.

Molecular Properties

Compound Name1-(3,5-difluorophenyl)-2-iminoethanone
PubChem CID57013963
Molecular FormulaC8H5F2NO
Molecular Weight169.13 g/mol
Exact Mass169.03
IUPAC Name1-(3,5-difluorophenyl)-2-iminoethanone
SMILES[H]/N=C/C(=O)c1cc(F)cc(F)c1
InChIInChI=1S/C8H5F2NO/c9-6-1-5(8(12)4-11)2-7(10)3-6/h1-4,11H/b11-4+
InChIKeyPTAWSEIOENAAHP-NYYWCZLTSA-N
XLogP1.80
TPSA40.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.13
LogP ≤ 51.80
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 1-(3,5-difluorophenyl)-2-iminoethanone?
The IUPAC name of 1-(3,5-difluorophenyl)-2-iminoethanone (CID 57013963) is 1-(3,5-difluorophenyl)-2-iminoethanone.
What is the SMILES notation for 1-(3,5-difluorophenyl)-2-iminoethanone?
The canonical SMILES for 1-(3,5-difluorophenyl)-2-iminoethanone is [H]/N=C/C(=O)c1cc(F)cc(F)c1.
What is the InChIKey of 1-(3,5-difluorophenyl)-2-iminoethanone?
The InChIKey is PTAWSEIOENAAHP-NYYWCZLTSA-N. The full InChI is InChI=1S/C8H5F2NO/c9-6-1-5(8(12)4-11)2-7(10)3-6/h1-4,11H/b11-4+.
What are the key properties of 1-(3,5-difluorophenyl)-2-iminoethanone?
1-(3,5-difluorophenyl)-2-iminoethanone has a molecular weight of 169.13 g/mol, XLogP of 1.80, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-difluorophenyl)-2-iminoethanone is sourced from PubChem (CID 57013963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).