1-[2-(difluoromethyl)-4-ethyl-6-nitrophenyl]ethanone

C11H11F2NO3 — CID 171032523

IUPAC1-[2-(difluoromethyl)-4-ethyl-6-nitrophenyl]ethanone
SMILESCCc1cc(C(F)F)c(C(C)=O)c([N+](=O)[O-])c1
InChIInChI=1S/C11H11F2NO3/c1-3-7-4-8(11(12)13)10(6(2)15)9(5-7)14(16)17/h4-5,11H,3H2,1-2H3
InChIKeyQLKYZMZJEXLAGI-UHFFFAOYSA-N
MW243.21 g/mol
LogP3.30
Rot. Bonds4

About 1-[2-(difluoromethyl)-4-ethyl-6-nitrophenyl]ethanone

1-[2-(difluoromethyl)-4-ethyl-6-nitrophenyl]ethanone (PubChem CID 171032523) has the molecular formula C11H11F2NO3 and a molecular weight of 243.21 g/mol. Its IUPAC name is 1-[2-(difluoromethyl)-4-ethyl-6-nitrophenyl]ethanone.

Molecular Properties

Compound Name1-[2-(difluoromethyl)-4-ethyl-6-nitrophenyl]ethanone
PubChem CID171032523
Molecular FormulaC11H11F2NO3
Molecular Weight243.21 g/mol
Exact Mass243.07
IUPAC Name1-[2-(difluoromethyl)-4-ethyl-6-nitrophenyl]ethanone
SMILESCCc1cc(C(F)F)c(C(C)=O)c([N+](=O)[O-])c1
InChIInChI=1S/C11H11F2NO3/c1-3-7-4-8(11(12)13)10(6(2)15)9(5-7)14(16)17/h4-5,11H,3H2,1-2H3
InChIKeyQLKYZMZJEXLAGI-UHFFFAOYSA-N
XLogP3.30
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.21
LogP ≤ 53.30
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-(difluoromethyl)-4-ethyl-1-nitrobenzene
CID 156647991
1-[2-amino-3-(difluoromethyl)-6-nitrophenyl]ethanone
CID 170996761
2-[(1S)-1-amino-2-hydroxyethyl]-4-ethyl-6-nitrophenol
CID 66514974
4-ethyl-2-nitro-6-pent-4-en-2-ylphenol
CID 11107312
1-[4-chloro-3-(difluoromethyl)-5-nitrophenyl]ethanone
CID 171006558
2-bromo-1-(4-ethyl-2-nitrophenyl)propan-1-one
CID 134618990
2-chloro-5-ethyl-3-nitrophenol
CID 165153048
ethyl 5-(difluoromethyl)-6-iodo-3-nitropyridine-2-carboxylate
CID 133101673
1-(6-chloro-2-fluoro-3-nitrophenyl)ethanone
CID 171008037
ethyl 2-amino-6-(difluoromethyl)-4-nitropyridine-3-carboxylate
CID 134658658
ethyl 4-cyano-5-(difluoromethyl)-2-nitrobenzoate
CID 134643654
ethyl 2-(4-ethyl-2-nitrophenoxy)-2-fluoroacetate
CID 79356770

Frequently Asked Questions

What is the IUPAC name of 1-[2-(difluoromethyl)-4-ethyl-6-nitrophenyl]ethanone?
The IUPAC name of 1-[2-(difluoromethyl)-4-ethyl-6-nitrophenyl]ethanone (CID 171032523) is 1-[2-(difluoromethyl)-4-ethyl-6-nitrophenyl]ethanone.
What is the SMILES notation for 1-[2-(difluoromethyl)-4-ethyl-6-nitrophenyl]ethanone?
The canonical SMILES for 1-[2-(difluoromethyl)-4-ethyl-6-nitrophenyl]ethanone is CCc1cc(C(F)F)c(C(C)=O)c([N+](=O)[O-])c1.
What is the InChIKey of 1-[2-(difluoromethyl)-4-ethyl-6-nitrophenyl]ethanone?
The InChIKey is QLKYZMZJEXLAGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F2NO3/c1-3-7-4-8(11(12)13)10(6(2)15)9(5-7)14(16)17/h4-5,11H,3H2,1-2H3.
What are the key properties of 1-[2-(difluoromethyl)-4-ethyl-6-nitrophenyl]ethanone?
1-[2-(difluoromethyl)-4-ethyl-6-nitrophenyl]ethanone has a molecular weight of 243.21 g/mol, XLogP of 3.30, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(difluoromethyl)-4-ethyl-6-nitrophenyl]ethanone is sourced from PubChem (CID 171032523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).