1-[4-chloro-3-(difluoromethyl)-5-nitrophenyl]ethanone

C9H6ClF2NO3 — CID 171006558

IUPAC1-[4-chloro-3-(difluoromethyl)-5-nitrophenyl]ethanone
SMILESCC(=O)c1cc(C(F)F)c(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C9H6ClF2NO3/c1-4(14)5-2-6(9(11)12)8(10)7(3-5)13(15)16/h2-3,9H,1H3
InChIKeyIGYXTTFQDQBFQW-UHFFFAOYSA-N
MW249.60 g/mol
LogP3.39
Rot. Bonds3

About 1-[4-chloro-3-(difluoromethyl)-5-nitrophenyl]ethanone

1-[4-chloro-3-(difluoromethyl)-5-nitrophenyl]ethanone (PubChem CID 171006558) has the molecular formula C9H6ClF2NO3 and a molecular weight of 249.60 g/mol. Its IUPAC name is 1-[4-chloro-3-(difluoromethyl)-5-nitrophenyl]ethanone.

Molecular Properties

Compound Name1-[4-chloro-3-(difluoromethyl)-5-nitrophenyl]ethanone
PubChem CID171006558
Molecular FormulaC9H6ClF2NO3
Molecular Weight249.60 g/mol
Exact Mass249.00
IUPAC Name1-[4-chloro-3-(difluoromethyl)-5-nitrophenyl]ethanone
SMILESCC(=O)c1cc(C(F)F)c(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C9H6ClF2NO3/c1-4(14)5-2-6(9(11)12)8(10)7(3-5)13(15)16/h2-3,9H,1H3
InChIKeyIGYXTTFQDQBFQW-UHFFFAOYSA-N
XLogP3.39
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.60
LogP ≤ 53.39
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-4-chloro-5-(difluoromethyl)phenyl]ethanone
CID 171001234
1-[3-amino-5-(difluoromethyl)-4-nitrophenyl]ethanone
CID 170996747
1-[3-chloro-5-(difluoromethyl)-4-methylphenyl]ethanone
CID 171005721
4-chloro-3,5-dinitrobenzoyl chloride
CID 23451564
2-chloro-1-(difluoromethyl)-3-nitrobenzene
CID 71239400
1-[3-(difluoromethoxy)-4-iodo-5-nitrophenyl]ethanone
CID 171032183
3-(4-acetyl-2-nitrophenyl)-2,3-dihydroxypropanamide
CID 171869098
1-(2,5-dichloro-3-nitrophenyl)ethanone
CID 10036984
4-chloro-3,5-dinitro-N-propan-2-ylbenzamide
CID 4628263
1-(4-ethoxy-3-fluoro-5-nitrophenyl)ethanone
CID 171013298
1-[3-chloro-4-(diethylamino)-5-nitrophenyl]ethanone
CID 71319679
1-[2-(difluoromethyl)-4-ethyl-6-nitrophenyl]ethanone
CID 171032523

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(difluoromethyl)-5-nitrophenyl]ethanone?
The IUPAC name of 1-[4-chloro-3-(difluoromethyl)-5-nitrophenyl]ethanone (CID 171006558) is 1-[4-chloro-3-(difluoromethyl)-5-nitrophenyl]ethanone.
What is the SMILES notation for 1-[4-chloro-3-(difluoromethyl)-5-nitrophenyl]ethanone?
The canonical SMILES for 1-[4-chloro-3-(difluoromethyl)-5-nitrophenyl]ethanone is CC(=O)c1cc(C(F)F)c(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 1-[4-chloro-3-(difluoromethyl)-5-nitrophenyl]ethanone?
The InChIKey is IGYXTTFQDQBFQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClF2NO3/c1-4(14)5-2-6(9(11)12)8(10)7(3-5)13(15)16/h2-3,9H,1H3.
What are the key properties of 1-[4-chloro-3-(difluoromethyl)-5-nitrophenyl]ethanone?
1-[4-chloro-3-(difluoromethyl)-5-nitrophenyl]ethanone has a molecular weight of 249.60 g/mol, XLogP of 3.39, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-(difluoromethyl)-5-nitrophenyl]ethanone is sourced from PubChem (CID 171006558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).