1-[2-methoxy-3-nitro-4-(trifluoromethyl)phenyl]ethanone

C10H8F3NO4 — CID 171026129

IUPAC1-[2-methoxy-3-nitro-4-(trifluoromethyl)phenyl]ethanone
SMILESCOc1c(C(C)=O)ccc(C(F)(F)F)c1[N+](=O)[O-]
InChIInChI=1S/C10H8F3NO4/c1-5(15)6-3-4-7(10(11,12)13)8(14(16)17)9(6)18-2/h3-4H,1-2H3
InChIKeyDZAPMZMKJSNHJF-UHFFFAOYSA-N
MW263.17 g/mol
LogP2.82
Rot. Bonds3

About 1-[2-methoxy-3-nitro-4-(trifluoromethyl)phenyl]ethanone

1-[2-methoxy-3-nitro-4-(trifluoromethyl)phenyl]ethanone (PubChem CID 171026129) has the molecular formula C10H8F3NO4 and a molecular weight of 263.17 g/mol. Its IUPAC name is 1-[2-methoxy-3-nitro-4-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[2-methoxy-3-nitro-4-(trifluoromethyl)phenyl]ethanone
PubChem CID171026129
Molecular FormulaC10H8F3NO4
Molecular Weight263.17 g/mol
Exact Mass263.04
IUPAC Name1-[2-methoxy-3-nitro-4-(trifluoromethyl)phenyl]ethanone
SMILESCOc1c(C(C)=O)ccc(C(F)(F)F)c1[N+](=O)[O-]
InChIInChI=1S/C10H8F3NO4/c1-5(15)6-3-4-7(10(11,12)13)8(14(16)17)9(6)18-2/h3-4H,1-2H3
InChIKeyDZAPMZMKJSNHJF-UHFFFAOYSA-N
XLogP2.82
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.17
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-hydroxy-2-nitro-4-(trifluoromethyl)phenyl]ethanone
CID 171027597
1-[2-methoxy-4-nitro-3-(trifluoromethyl)phenyl]ethanone
CID 171026183
1-[3-ethyl-2-methoxy-4-(trifluoromethyl)phenyl]ethanone
CID 171033840
1-(2,3-dimethoxy-4-nitrophenyl)ethanone
CID 142498394
2-bromo-1-methoxy-3-nitro-4-(trifluoromethyl)benzene
CID 171000238
1-(3-amino-2-methoxy-4-nitrophenyl)ethanone
CID 171023183
methyl 3-cyano-2-nitro-4-(trifluoromethyl)benzoate
CID 134648102
6-acetyl-3-methoxy-2-nitrobenzonitrile
CID 131302591
4-acetyl-3-methoxy-2-(trifluoromethyl)benzonitrile
CID 171031260
1-[3-ethoxy-2-nitro-6-(trifluoromethyl)phenyl]ethanone
CID 171033763
1-[5-ethyl-2-nitro-3-(trifluoromethyl)phenyl]ethanone
CID 171033859
1-[2,5-dimethoxy-3-(trifluoromethyl)phenyl]ethanone
CID 84706488

Frequently Asked Questions

What is the IUPAC name of 1-[2-methoxy-3-nitro-4-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 1-[2-methoxy-3-nitro-4-(trifluoromethyl)phenyl]ethanone (CID 171026129) is 1-[2-methoxy-3-nitro-4-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 1-[2-methoxy-3-nitro-4-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 1-[2-methoxy-3-nitro-4-(trifluoromethyl)phenyl]ethanone is COc1c(C(C)=O)ccc(C(F)(F)F)c1[N+](=O)[O-].
What is the InChIKey of 1-[2-methoxy-3-nitro-4-(trifluoromethyl)phenyl]ethanone?
The InChIKey is DZAPMZMKJSNHJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3NO4/c1-5(15)6-3-4-7(10(11,12)13)8(14(16)17)9(6)18-2/h3-4H,1-2H3.
What are the key properties of 1-[2-methoxy-3-nitro-4-(trifluoromethyl)phenyl]ethanone?
1-[2-methoxy-3-nitro-4-(trifluoromethyl)phenyl]ethanone has a molecular weight of 263.17 g/mol, XLogP of 2.82, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methoxy-3-nitro-4-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 171026129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).