1-[4-amino-2-(difluoromethoxy)-5-nitrophenyl]ethanone

C9H8F2N2O4 — CID 171034005

IUPAC1-[4-amino-2-(difluoromethoxy)-5-nitrophenyl]ethanone
SMILESCC(=O)c1cc([N+](=O)[O-])c(N)cc1OC(F)F
InChIInChI=1S/C9H8F2N2O4/c1-4(14)5-2-7(13(15)16)6(12)3-8(5)17-9(10)11/h2-3,9H,12H2,1H3
InChIKeyNSKURQQVMNPWTG-UHFFFAOYSA-N
MW246.17 g/mol
LogP1.98
Rot. Bonds4

About 1-[4-amino-2-(difluoromethoxy)-5-nitrophenyl]ethanone

1-[4-amino-2-(difluoromethoxy)-5-nitrophenyl]ethanone (PubChem CID 171034005) has the molecular formula C9H8F2N2O4 and a molecular weight of 246.17 g/mol. Its IUPAC name is 1-[4-amino-2-(difluoromethoxy)-5-nitrophenyl]ethanone.

Molecular Properties

Compound Name1-[4-amino-2-(difluoromethoxy)-5-nitrophenyl]ethanone
PubChem CID171034005
Molecular FormulaC9H8F2N2O4
Molecular Weight246.17 g/mol
Exact Mass246.05
IUPAC Name1-[4-amino-2-(difluoromethoxy)-5-nitrophenyl]ethanone
SMILESCC(=O)c1cc([N+](=O)[O-])c(N)cc1OC(F)F
InChIInChI=1S/C9H8F2N2O4/c1-4(14)5-2-7(13(15)16)6(12)3-8(5)17-9(10)11/h2-3,9H,12H2,1H3
InChIKeyNSKURQQVMNPWTG-UHFFFAOYSA-N
XLogP1.98
TPSA95.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.17
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(difluoromethoxy)-4-fluoro-5-nitrophenyl]ethanone
CID 171031879
5-amino-2-(difluoromethoxy)-4-nitrobenzoic acid
CID 66765408
1-[2-(difluoromethoxy)-5-fluoro-4-nitrophenyl]ethanone
CID 171031882
1-[2-chloro-4-(difluoromethoxy)-5-nitrophenyl]ethanone
CID 171006601
1-[5-(difluoromethoxy)-2-ethyl-4-nitrophenyl]ethanone
CID 171031781
1-[5-amino-2-(difluoromethoxy)-4-iodophenyl]ethanone
CID 131281119
1-[4-(difluoromethoxy)-2-nitro-5-(trifluoromethyl)phenyl]ethanone
CID 171032396
1-[2-amino-6-(difluoromethoxy)-4-nitrophenyl]ethanone
CID 171034000
ethyl 2-amino-5-(difluoromethoxy)-4-nitrobenzoate
CID 171011782
sodium 4-amino-2-methoxy-5-nitrobenzoate
CID 21275767
1-[2-amino-5-chloro-4-(difluoromethoxy)phenyl]ethanone
CID 131333493
4-fluoro-2-nitro-5-propan-2-yloxyaniline
CID 125493038

Frequently Asked Questions

What is the IUPAC name of 1-[4-amino-2-(difluoromethoxy)-5-nitrophenyl]ethanone?
The IUPAC name of 1-[4-amino-2-(difluoromethoxy)-5-nitrophenyl]ethanone (CID 171034005) is 1-[4-amino-2-(difluoromethoxy)-5-nitrophenyl]ethanone.
What is the SMILES notation for 1-[4-amino-2-(difluoromethoxy)-5-nitrophenyl]ethanone?
The canonical SMILES for 1-[4-amino-2-(difluoromethoxy)-5-nitrophenyl]ethanone is CC(=O)c1cc([N+](=O)[O-])c(N)cc1OC(F)F.
What is the InChIKey of 1-[4-amino-2-(difluoromethoxy)-5-nitrophenyl]ethanone?
The InChIKey is NSKURQQVMNPWTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F2N2O4/c1-4(14)5-2-7(13(15)16)6(12)3-8(5)17-9(10)11/h2-3,9H,12H2,1H3.
What are the key properties of 1-[4-amino-2-(difluoromethoxy)-5-nitrophenyl]ethanone?
1-[4-amino-2-(difluoromethoxy)-5-nitrophenyl]ethanone has a molecular weight of 246.17 g/mol, XLogP of 1.98, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-amino-2-(difluoromethoxy)-5-nitrophenyl]ethanone is sourced from PubChem (CID 171034005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).