1-[2-amino-4-(difluoromethyl)-3-nitrophenyl]ethanone

C9H8F2N2O3 — CID 170996768

IUPAC1-[2-amino-4-(difluoromethyl)-3-nitrophenyl]ethanone
SMILESCC(=O)c1ccc(C(F)F)c([N+](=O)[O-])c1N
InChIInChI=1S/C9H8F2N2O3/c1-4(14)5-2-3-6(9(10)11)8(7(5)12)13(15)16/h2-3,9H,12H2,1H3
InChIKeyCBNUEKAITXURIE-UHFFFAOYSA-N
MW230.17 g/mol
LogP2.32
Rot. Bonds3

About 1-[2-amino-4-(difluoromethyl)-3-nitrophenyl]ethanone

1-[2-amino-4-(difluoromethyl)-3-nitrophenyl]ethanone (PubChem CID 170996768) has the molecular formula C9H8F2N2O3 and a molecular weight of 230.17 g/mol. Its IUPAC name is 1-[2-amino-4-(difluoromethyl)-3-nitrophenyl]ethanone.

Molecular Properties

Compound Name1-[2-amino-4-(difluoromethyl)-3-nitrophenyl]ethanone
PubChem CID170996768
Molecular FormulaC9H8F2N2O3
Molecular Weight230.17 g/mol
Exact Mass230.05
IUPAC Name1-[2-amino-4-(difluoromethyl)-3-nitrophenyl]ethanone
SMILESCC(=O)c1ccc(C(F)F)c([N+](=O)[O-])c1N
InChIInChI=1S/C9H8F2N2O3/c1-4(14)5-2-3-6(9(10)11)8(7(5)12)13(15)16/h2-3,9H,12H2,1H3
InChIKeyCBNUEKAITXURIE-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'}

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Related Compounds

1-[2-amino-3-bromo-4-(difluoromethyl)phenyl]ethanone
CID 171026864
1-[3-amino-2-(difluoromethyl)-4-nitrophenyl]ethanone
CID 170996813
1-[2-amino-3-(difluoromethyl)-5-nitrophenyl]ethanone
CID 170996755
1-[2-amino-3-(difluoromethyl)-6-nitrophenyl]ethanone
CID 170996761
1-(4-amino-2-hydroxy-3-nitrophenyl)ethanone
CID 171023178
1-(3-amino-4-chloro-2-nitrophenyl)ethanone
CID 13355782
1-[3-amino-5-(difluoromethyl)-4-nitrophenyl]ethanone
CID 170996747
1-(4-fluoro-2-hydroxy-3-nitrophenyl)ethanone
CID 123295309
1-bromo-1-[3-(difluoromethyl)-2-nitrophenyl]propan-2-one
CID 134615852
5-(difluoromethyl)-4-nitropyridine-2,3-diamine
CID 119023980
1-(2-hydroxy-4-methyl-3-nitrophenyl)ethanone
CID 89409027
1-[2,3-dibromo-4-(difluoromethyl)phenyl]ethanone
CID 171010271

Frequently Asked Questions

What is the IUPAC name of 1-[2-amino-4-(difluoromethyl)-3-nitrophenyl]ethanone?
The IUPAC name of 1-[2-amino-4-(difluoromethyl)-3-nitrophenyl]ethanone (CID 170996768) is 1-[2-amino-4-(difluoromethyl)-3-nitrophenyl]ethanone.
What is the SMILES notation for 1-[2-amino-4-(difluoromethyl)-3-nitrophenyl]ethanone?
The canonical SMILES for 1-[2-amino-4-(difluoromethyl)-3-nitrophenyl]ethanone is CC(=O)c1ccc(C(F)F)c([N+](=O)[O-])c1N.
What is the InChIKey of 1-[2-amino-4-(difluoromethyl)-3-nitrophenyl]ethanone?
The InChIKey is CBNUEKAITXURIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F2N2O3/c1-4(14)5-2-3-6(9(10)11)8(7(5)12)13(15)16/h2-3,9H,12H2,1H3.
What are the key properties of 1-[2-amino-4-(difluoromethyl)-3-nitrophenyl]ethanone?
1-[2-amino-4-(difluoromethyl)-3-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-4-(difluoromethyl)-3-nitrophenyl]ethanone is sourced from PubChem (CID 170996768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).