1-[2-chloro-4-(difluoromethoxy)-3-nitrophenyl]ethanone

C9H6ClF2NO4 — CID 171006575

IUPAC1-[2-chloro-4-(difluoromethoxy)-3-nitrophenyl]ethanone
SMILESCC(=O)c1ccc(OC(F)F)c([N+](=O)[O-])c1Cl
InChIInChI=1S/C9H6ClF2NO4/c1-4(14)5-2-3-6(17-9(11)12)8(7(5)10)13(15)16/h2-3,9H,1H3
InChIKeyDKURNUSMNFAPQF-UHFFFAOYSA-N
MW265.60 g/mol
LogP3.05
Rot. Bonds4

About 1-[2-chloro-4-(difluoromethoxy)-3-nitrophenyl]ethanone

1-[2-chloro-4-(difluoromethoxy)-3-nitrophenyl]ethanone (PubChem CID 171006575) has the molecular formula C9H6ClF2NO4 and a molecular weight of 265.60 g/mol. Its IUPAC name is 1-[2-chloro-4-(difluoromethoxy)-3-nitrophenyl]ethanone.

Molecular Properties

Compound Name1-[2-chloro-4-(difluoromethoxy)-3-nitrophenyl]ethanone
PubChem CID171006575
Molecular FormulaC9H6ClF2NO4
Molecular Weight265.60 g/mol
Exact Mass265.00
IUPAC Name1-[2-chloro-4-(difluoromethoxy)-3-nitrophenyl]ethanone
SMILESCC(=O)c1ccc(OC(F)F)c([N+](=O)[O-])c1Cl
InChIInChI=1S/C9H6ClF2NO4/c1-4(14)5-2-3-6(17-9(11)12)8(7(5)10)13(15)16/h2-3,9H,1H3
InChIKeyDKURNUSMNFAPQF-UHFFFAOYSA-N
XLogP3.05
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.60
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-[2-chloro-4-(difluoromethoxy)-3-nitrophenyl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-chloro-3-(difluoromethoxy)-6-nitrophenyl]ethanone
CID 171006554
1-[2-chloro-4-(difluoromethoxy)-5-nitrophenyl]ethanone
CID 171006601
1-[6-(difluoromethoxy)-3-iodo-2-nitrophenyl]ethanone
CID 171032198
1-[3-(difluoromethoxy)-5-iodo-2-nitrophenyl]ethanone
CID 171032184
ethyl 2-amino-4-(difluoromethoxy)-3-nitrobenzoate
CID 171011507
1-[5-chloro-2-(difluoromethoxy)-4-methyl-3-nitrophenyl]ethanone
CID 129097435
1-[2-chloro-3-(difluoromethoxy)-4-methylphenyl]ethanone
CID 171006355
1-[2-(difluoromethoxy)-4-fluoro-5-nitrophenyl]ethanone
CID 171031879
1-[2-(difluoromethoxy)-5-fluoro-4-nitrophenyl]ethanone
CID 171031882
1-[2-chloro-3-(difluoromethoxy)-6-methylphenyl]ethanone
CID 171006385
1-[3-bromo-5-(difluoromethoxy)-2-nitrophenyl]ethanone
CID 171032969
1-[4-amino-2-(difluoromethoxy)-5-nitrophenyl]ethanone
CID 171034005

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-4-(difluoromethoxy)-3-nitrophenyl]ethanone?
The IUPAC name of 1-[2-chloro-4-(difluoromethoxy)-3-nitrophenyl]ethanone (CID 171006575) is 1-[2-chloro-4-(difluoromethoxy)-3-nitrophenyl]ethanone.
What is the SMILES notation for 1-[2-chloro-4-(difluoromethoxy)-3-nitrophenyl]ethanone?
The canonical SMILES for 1-[2-chloro-4-(difluoromethoxy)-3-nitrophenyl]ethanone is CC(=O)c1ccc(OC(F)F)c([N+](=O)[O-])c1Cl.
What is the InChIKey of 1-[2-chloro-4-(difluoromethoxy)-3-nitrophenyl]ethanone?
The InChIKey is DKURNUSMNFAPQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClF2NO4/c1-4(14)5-2-3-6(17-9(11)12)8(7(5)10)13(15)16/h2-3,9H,1H3.
What are the key properties of 1-[2-chloro-4-(difluoromethoxy)-3-nitrophenyl]ethanone?
1-[2-chloro-4-(difluoromethoxy)-3-nitrophenyl]ethanone has a molecular weight of 265.60 g/mol, XLogP of 3.05, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-4-(difluoromethoxy)-3-nitrophenyl]ethanone is sourced from PubChem (CID 171006575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).