1-(6-chloro-2-fluoro-3-nitrophenyl)ethanone

C8H5ClFNO3 — CID 171008037

IUPAC1-(6-chloro-2-fluoro-3-nitrophenyl)ethanone
SMILESCC(=O)c1c(Cl)ccc([N+](=O)[O-])c1F
InChIInChI=1S/C8H5ClFNO3/c1-4(12)7-5(9)2-3-6(8(7)10)11(13)14/h2-3H,1H3
InChIKeyFLMLEEZQUSHVOX-UHFFFAOYSA-N
MW217.58 g/mol
LogP2.59
Rot. Bonds2

About 1-(6-chloro-2-fluoro-3-nitrophenyl)ethanone

1-(6-chloro-2-fluoro-3-nitrophenyl)ethanone (PubChem CID 171008037) has the molecular formula C8H5ClFNO3 and a molecular weight of 217.58 g/mol. Its IUPAC name is 1-(6-chloro-2-fluoro-3-nitrophenyl)ethanone.

Molecular Properties

Compound Name1-(6-chloro-2-fluoro-3-nitrophenyl)ethanone
PubChem CID171008037
Molecular FormulaC8H5ClFNO3
Molecular Weight217.58 g/mol
Exact Mass216.99
IUPAC Name1-(6-chloro-2-fluoro-3-nitrophenyl)ethanone
SMILESCC(=O)c1c(Cl)ccc([N+](=O)[O-])c1F
InChIInChI=1S/C8H5ClFNO3/c1-4(12)7-5(9)2-3-6(8(7)10)11(13)14/h2-3H,1H3
InChIKeyFLMLEEZQUSHVOX-UHFFFAOYSA-N
XLogP2.59
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.58
LogP ≤ 52.59
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

3-chloro-2-fluoro-6-nitrobenzoic acid
CID 130848879
1-(3-bromo-6-chloro-2-fluorophenyl)ethanone
CID 83409943
1-(3-fluoro-2-hydroxy-4-nitrophenyl)ethanone
CID 171021470
1-(6-bromo-2-chloro-3-nitrophenyl)ethanone
CID 131490838
1-(3-chloro-2-fluoro-6-nitrophenoxy)propan-2-one
CID 13188586
1-[2-amino-3-(difluoromethyl)-6-nitrophenyl]ethanone
CID 170996761
2,6-difluoro-3-nitrobenzamide
CID 2780101
3-chloro-2-methyl-6-nitrobenzamide
CID 131072971
1-chloro-2-fluoro-3-methoxy-4-nitrobenzene
CID 130615182
2-chloro-3-fluoro-4-nitrobenzoic acid
CID 119001973
1-(2,6-difluoro-3-nitrophenyl)ethanimine
CID 118580071
2-(2-chloro-3-fluoro-4-nitrophenyl)propanedioic acid
CID 70181544

Frequently Asked Questions

What is the IUPAC name of 1-(6-chloro-2-fluoro-3-nitrophenyl)ethanone?
The IUPAC name of 1-(6-chloro-2-fluoro-3-nitrophenyl)ethanone (CID 171008037) is 1-(6-chloro-2-fluoro-3-nitrophenyl)ethanone.
What is the SMILES notation for 1-(6-chloro-2-fluoro-3-nitrophenyl)ethanone?
The canonical SMILES for 1-(6-chloro-2-fluoro-3-nitrophenyl)ethanone is CC(=O)c1c(Cl)ccc([N+](=O)[O-])c1F.
What is the InChIKey of 1-(6-chloro-2-fluoro-3-nitrophenyl)ethanone?
The InChIKey is FLMLEEZQUSHVOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5ClFNO3/c1-4(12)7-5(9)2-3-6(8(7)10)11(13)14/h2-3H,1H3.
What are the key properties of 1-(6-chloro-2-fluoro-3-nitrophenyl)ethanone?
1-(6-chloro-2-fluoro-3-nitrophenyl)ethanone has a molecular weight of 217.58 g/mol, XLogP of 2.59, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chloro-2-fluoro-3-nitrophenyl)ethanone is sourced from PubChem (CID 171008037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).