1-[2-amino-3-(difluoromethyl)-5-nitrophenyl]ethanone

C9H8F2N2O3 — CID 170996755

IUPAC1-[2-amino-3-(difluoromethyl)-5-nitrophenyl]ethanone
SMILESCC(=O)c1cc([N+](=O)[O-])cc(C(F)F)c1N
InChIInChI=1S/C9H8F2N2O3/c1-4(14)6-2-5(13(15)16)3-7(8(6)12)9(10)11/h2-3,9H,12H2,1H3
InChIKeyNZKQASYSKJEACP-UHFFFAOYSA-N
MW230.17 g/mol
LogP2.32
Rot. Bonds3

About 1-[2-amino-3-(difluoromethyl)-5-nitrophenyl]ethanone

1-[2-amino-3-(difluoromethyl)-5-nitrophenyl]ethanone (PubChem CID 170996755) has the molecular formula C9H8F2N2O3 and a molecular weight of 230.17 g/mol. Its IUPAC name is 1-[2-amino-3-(difluoromethyl)-5-nitrophenyl]ethanone.

Molecular Properties

Compound Name1-[2-amino-3-(difluoromethyl)-5-nitrophenyl]ethanone
PubChem CID170996755
Molecular FormulaC9H8F2N2O3
Molecular Weight230.17 g/mol
Exact Mass230.05
IUPAC Name1-[2-amino-3-(difluoromethyl)-5-nitrophenyl]ethanone
SMILESCC(=O)c1cc([N+](=O)[O-])cc(C(F)F)c1N
InChIInChI=1S/C9H8F2N2O3/c1-4(14)6-2-5(13(15)16)3-7(8(6)12)9(10)11/h2-3,9H,12H2,1H3
InChIKeyNZKQASYSKJEACP-UHFFFAOYSA-N
XLogP2.32
TPSA86.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.17
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[2-amino-3-(difluoromethyl)-5-nitrophenyl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[3-(difluoromethyl)-2-ethoxy-5-nitrophenyl]ethanone
CID 171032489
1-[2-amino-4-(difluoromethyl)-3-nitrophenyl]ethanone
CID 170996768
1-(2-fluoro-3-methyl-5-nitrophenyl)ethanone
CID 131091224
1-[3-amino-2-(difluoromethyl)-4-nitrophenyl]ethanone
CID 170996813
1-[3-amino-5-(difluoromethyl)-4-nitrophenyl]ethanone
CID 170996747
1-[2-amino-3-(difluoromethyl)-6-nitrophenyl]ethanone
CID 170996761
dimethyl 2-amino-5-nitrobenzene-1,3-dicarboxylate
CID 154210307
1-(3-fluoro-2-methoxy-5-nitrophenyl)ethanone
CID 117303485
1-[2-amino-6-(difluoromethoxy)-4-nitrophenyl]ethanone
CID 171034000
1-bromo-2-(difluoromethyl)-4-nitrobenzene
CID 122515601
2-acetyl-6-bromo-4-nitrobenzonitrile
CID 171009606
1-(2-methylsulfanyl-5-nitrophenyl)ethanone
CID 607341

Frequently Asked Questions

What is the IUPAC name of 1-[2-amino-3-(difluoromethyl)-5-nitrophenyl]ethanone?
The IUPAC name of 1-[2-amino-3-(difluoromethyl)-5-nitrophenyl]ethanone (CID 170996755) is 1-[2-amino-3-(difluoromethyl)-5-nitrophenyl]ethanone.
What is the SMILES notation for 1-[2-amino-3-(difluoromethyl)-5-nitrophenyl]ethanone?
The canonical SMILES for 1-[2-amino-3-(difluoromethyl)-5-nitrophenyl]ethanone is CC(=O)c1cc([N+](=O)[O-])cc(C(F)F)c1N.
What is the InChIKey of 1-[2-amino-3-(difluoromethyl)-5-nitrophenyl]ethanone?
The InChIKey is NZKQASYSKJEACP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F2N2O3/c1-4(14)6-2-5(13(15)16)3-7(8(6)12)9(10)11/h2-3,9H,12H2,1H3.
What are the key properties of 1-[2-amino-3-(difluoromethyl)-5-nitrophenyl]ethanone?
1-[2-amino-3-(difluoromethyl)-5-nitrophenyl]ethanone has a molecular weight of 230.17 g/mol, XLogP of 2.32, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-amino-3-(difluoromethyl)-5-nitrophenyl]ethanone is sourced from PubChem (CID 170996755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).