1-(3,6-difluoro-2-nitrophenyl)ethanone

C8H5F2NO3 — CID 130953642

IUPAC1-(3,6-difluoro-2-nitrophenyl)ethanone
SMILESCC(=O)c1c(F)ccc(F)c1[N+](=O)[O-]
InChIInChI=1S/C8H5F2NO3/c1-4(12)7-5(9)2-3-6(10)8(7)11(13)14/h2-3H,1H3
InChIKeyBEAPIFVDGKLVJY-UHFFFAOYSA-N
MW201.13 g/mol
LogP2.08
Rot. Bonds2

About 1-(3,6-difluoro-2-nitrophenyl)ethanone

1-(3,6-difluoro-2-nitrophenyl)ethanone (PubChem CID 130953642) has the molecular formula C8H5F2NO3 and a molecular weight of 201.13 g/mol. Its IUPAC name is 1-(3,6-difluoro-2-nitrophenyl)ethanone.

Molecular Properties

Compound Name1-(3,6-difluoro-2-nitrophenyl)ethanone
PubChem CID130953642
Molecular FormulaC8H5F2NO3
Molecular Weight201.13 g/mol
Exact Mass201.02
IUPAC Name1-(3,6-difluoro-2-nitrophenyl)ethanone
SMILESCC(=O)c1c(F)ccc(F)c1[N+](=O)[O-]
InChIInChI=1S/C8H5F2NO3/c1-4(12)7-5(9)2-3-6(10)8(7)11(13)14/h2-3H,1H3
InChIKeyBEAPIFVDGKLVJY-UHFFFAOYSA-N
XLogP2.08
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.13
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3-bromo-6-fluoro-2-nitrophenyl)ethanone
CID 130895586
3,6-difluoro-2-nitrobenzamide
CID 131169296
2-bromo-1-(3,6-difluoro-2-nitrophenyl)ethanone
CID 131580407
1-(4-fluoro-2-hydroxy-3-nitrophenyl)ethanone
CID 123295309
1-(2-bromo-4-fluoro-3-nitrophenyl)ethanone
CID 119023442
3-acetyl-6-fluoro-2-nitrobenzaldehyde
CID 171014526
6-acetyl-3-fluoro-2-nitrobenzonitrile
CID 131283565
1-(3,6-dibromo-2-nitrophenyl)ethanone
CID 171005207
1-(3-amino-6-fluoro-2-nitrophenyl)-2-bromoethanone
CID 171018099
1-(6-amino-3-fluoro-2-nitrophenyl)-2-bromoethanone
CID 171018861
4-fluoro-3-methyl-2-nitrobenzoic acid
CID 53430691
1-(3-amino-6-methylsulfanyl-2-nitrophenyl)ethanone
CID 133063236

Frequently Asked Questions

What is the IUPAC name of 1-(3,6-difluoro-2-nitrophenyl)ethanone?
The IUPAC name of 1-(3,6-difluoro-2-nitrophenyl)ethanone (CID 130953642) is 1-(3,6-difluoro-2-nitrophenyl)ethanone.
What is the SMILES notation for 1-(3,6-difluoro-2-nitrophenyl)ethanone?
The canonical SMILES for 1-(3,6-difluoro-2-nitrophenyl)ethanone is CC(=O)c1c(F)ccc(F)c1[N+](=O)[O-].
What is the InChIKey of 1-(3,6-difluoro-2-nitrophenyl)ethanone?
The InChIKey is BEAPIFVDGKLVJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F2NO3/c1-4(12)7-5(9)2-3-6(10)8(7)11(13)14/h2-3H,1H3.
What are the key properties of 1-(3,6-difluoro-2-nitrophenyl)ethanone?
1-(3,6-difluoro-2-nitrophenyl)ethanone has a molecular weight of 201.13 g/mol, XLogP of 2.08, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,6-difluoro-2-nitrophenyl)ethanone is sourced from PubChem (CID 130953642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).