1-(2-chloro-4-fluoro-5-nitrophenyl)ethanone

C8H5ClFNO3 — CID 18314484

IUPAC1-(2-chloro-4-fluoro-5-nitrophenyl)ethanone
SMILESCC(=O)c1cc([N+](=O)[O-])c(F)cc1Cl
InChIInChI=1S/C8H5ClFNO3/c1-4(12)5-2-8(11(13)14)7(10)3-6(5)9/h2-3H,1H3
InChIKeyCVSAKTUCZGZYML-UHFFFAOYSA-N
MW217.58 g/mol
LogP2.59
Rot. Bonds2

About 1-(2-chloro-4-fluoro-5-nitrophenyl)ethanone

1-(2-chloro-4-fluoro-5-nitrophenyl)ethanone (PubChem CID 18314484) has the molecular formula C8H5ClFNO3 and a molecular weight of 217.58 g/mol. Its IUPAC name is 1-(2-chloro-4-fluoro-5-nitrophenyl)ethanone.

Molecular Properties

Compound Name1-(2-chloro-4-fluoro-5-nitrophenyl)ethanone
PubChem CID18314484
Molecular FormulaC8H5ClFNO3
Molecular Weight217.58 g/mol
Exact Mass216.99
IUPAC Name1-(2-chloro-4-fluoro-5-nitrophenyl)ethanone
SMILESCC(=O)c1cc([N+](=O)[O-])c(F)cc1Cl
InChIInChI=1S/C8H5ClFNO3/c1-4(12)5-2-8(11(13)14)7(10)3-6(5)9/h2-3H,1H3
InChIKeyCVSAKTUCZGZYML-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

2-chloro-4-fluoro-5-nitrobenzoyl iodide
CID 167464714
N-(2-chloro-4-fluoro-5-nitrophenyl)acetamide
CID 18365929
(2-chloro-4-fluoro-5-nitrophenyl)-phenylmethanone
CID 18314505
1-(2-bromo-5-fluoro-4-nitrophenyl)ethanone
CID 122237244
1-[2-chloro-4-(difluoromethoxy)-5-nitrophenyl]ethanone
CID 171006601
1-(5-fluoro-2-methoxy-4-nitrophenyl)ethanone
CID 131610488
1-[2-(difluoromethoxy)-4-fluoro-5-nitrophenyl]ethanone
CID 171031879
1-(2-ethoxy-4-fluoro-5-nitrophenyl)ethanone
CID 171013229
(3-oxo-3-propan-2-yloxypropyl) 2-chloro-4-fluoro-5-nitrobenzoate
CID 162517096
acetic acid;1,2,4-trifluoro-5-nitrobenzene
CID 174830046
N-(2-chloro-4-fluoro-5-nitrophenyl)-N-(chloromethylsulfonyl)acetamide
CID 18760844
2-chloro-4,5-difluoro-N-(4-fluoro-3-nitrophenyl)benzamide
CID 26696948

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-fluoro-5-nitrophenyl)ethanone?
The IUPAC name of 1-(2-chloro-4-fluoro-5-nitrophenyl)ethanone (CID 18314484) is 1-(2-chloro-4-fluoro-5-nitrophenyl)ethanone.
What is the SMILES notation for 1-(2-chloro-4-fluoro-5-nitrophenyl)ethanone?
The canonical SMILES for 1-(2-chloro-4-fluoro-5-nitrophenyl)ethanone is CC(=O)c1cc([N+](=O)[O-])c(F)cc1Cl.
What is the InChIKey of 1-(2-chloro-4-fluoro-5-nitrophenyl)ethanone?
The InChIKey is CVSAKTUCZGZYML-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5ClFNO3/c1-4(12)5-2-8(11(13)14)7(10)3-6(5)9/h2-3H,1H3.
What are the key properties of 1-(2-chloro-4-fluoro-5-nitrophenyl)ethanone?
1-(2-chloro-4-fluoro-5-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-(2-chloro-4-fluoro-5-nitrophenyl)ethanone is sourced from PubChem (CID 18314484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).