1-[4-chloro-3-(difluoromethoxy)phenyl]-2-iminoethanone

C9H6ClF2NO2 — CID 56974971

IUPAC1-[4-chloro-3-(difluoromethoxy)phenyl]-2-iminoethanone
SMILES[H]/N=C/C(=O)c1ccc(Cl)c(OC(F)F)c1
InChIInChI=1S/C9H6ClF2NO2/c10-6-2-1-5(7(14)4-13)3-8(6)15-9(11)12/h1-4,9,13H/b13-4+
InChIKeyAKIGWVZIECOIRT-YIXHJXPBSA-N
MW233.60 g/mol
LogP2.77
Rot. Bonds4

About 1-[4-chloro-3-(difluoromethoxy)phenyl]-2-iminoethanone

1-[4-chloro-3-(difluoromethoxy)phenyl]-2-iminoethanone (PubChem CID 56974971) has the molecular formula C9H6ClF2NO2 and a molecular weight of 233.60 g/mol. Its IUPAC name is 1-[4-chloro-3-(difluoromethoxy)phenyl]-2-iminoethanone.

Molecular Properties

Compound Name1-[4-chloro-3-(difluoromethoxy)phenyl]-2-iminoethanone
PubChem CID56974971
Molecular FormulaC9H6ClF2NO2
Molecular Weight233.60 g/mol
Exact Mass233.01
IUPAC Name1-[4-chloro-3-(difluoromethoxy)phenyl]-2-iminoethanone
SMILES[H]/N=C/C(=O)c1ccc(Cl)c(OC(F)F)c1
InChIInChI=1S/C9H6ClF2NO2/c10-6-2-1-5(7(14)4-13)3-8(6)15-9(11)12/h1-4,9,13H/b13-4+
InChIKeyAKIGWVZIECOIRT-YIXHJXPBSA-N
XLogP2.77
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.60
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Methyl 4-chloro-3-(trifluoromethoxy)benzoate
CID 90111924
1-(4-Chloro-3-methoxyphenyl)ethan-1-one
CID 18699227
1-(4-Chloro-2-fluoro-5-methoxyphenyl)propan-1-one
CID 11074818
4-Chloro-3-[chloro(difluoro)methoxy]benzoyl fluoride
CID 14461275
4-Chloro-3-(trifluoromethoxy)benzoyl fluoride
CID 14461276
4-Chloro-3-(trifluoromethoxy)benzoyl chloride
CID 17750689
4'-Chloro-3'-(trifluoromethoxy)acetophenone
CID 17750709
4-Chloro-3-(trifluoromethoxy)benzaldehyde
CID 17750790
4-Chloro-3-(trifluoromethoxy)benzamide
CID 17999335
1-(4-Chloro-3-propan-2-yloxyphenyl)-2-fluoroethanone
CID 18704571
1-(4-Chloro-3-methoxyphenyl)-2-fluoroethanone
CID 19436766
4-Chloro-3-(difluoromethoxy)benzaldehyde
CID 23317011

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(difluoromethoxy)phenyl]-2-iminoethanone?
The IUPAC name of 1-[4-chloro-3-(difluoromethoxy)phenyl]-2-iminoethanone (CID 56974971) is 1-[4-chloro-3-(difluoromethoxy)phenyl]-2-iminoethanone.
What is the SMILES notation for 1-[4-chloro-3-(difluoromethoxy)phenyl]-2-iminoethanone?
The canonical SMILES for 1-[4-chloro-3-(difluoromethoxy)phenyl]-2-iminoethanone is [H]/N=C/C(=O)c1ccc(Cl)c(OC(F)F)c1.
What is the InChIKey of 1-[4-chloro-3-(difluoromethoxy)phenyl]-2-iminoethanone?
The InChIKey is AKIGWVZIECOIRT-YIXHJXPBSA-N. The full InChI is InChI=1S/C9H6ClF2NO2/c10-6-2-1-5(7(14)4-13)3-8(6)15-9(11)12/h1-4,9,13H/b13-4+.
What are the key properties of 1-[4-chloro-3-(difluoromethoxy)phenyl]-2-iminoethanone?
1-[4-chloro-3-(difluoromethoxy)phenyl]-2-iminoethanone has a molecular weight of 233.60 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-(difluoromethoxy)phenyl]-2-iminoethanone is sourced from PubChem (CID 56974971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).