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

C9H6F3NO4 — CID 171027597

IUPAC1-[3-hydroxy-2-nitro-4-(trifluoromethyl)phenyl]ethanone
SMILESCC(=O)c1ccc(C(F)(F)F)c(O)c1[N+](=O)[O-]
InChIInChI=1S/C9H6F3NO4/c1-4(14)5-2-3-6(9(10,11)12)8(15)7(5)13(16)17/h2-3,15H,1H3
InChIKeyHTAFKMXWKFZRSI-UHFFFAOYSA-N
MW249.14 g/mol
LogP2.52
Rot. Bonds2

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

1-[3-hydroxy-2-nitro-4-(trifluoromethyl)phenyl]ethanone (PubChem CID 171027597) has the molecular formula C9H6F3NO4 and a molecular weight of 249.14 g/mol. Its IUPAC name is 1-[3-hydroxy-2-nitro-4-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[3-hydroxy-2-nitro-4-(trifluoromethyl)phenyl]ethanone
PubChem CID171027597
Molecular FormulaC9H6F3NO4
Molecular Weight249.14 g/mol
Exact Mass249.02
IUPAC Name1-[3-hydroxy-2-nitro-4-(trifluoromethyl)phenyl]ethanone
SMILESCC(=O)c1ccc(C(F)(F)F)c(O)c1[N+](=O)[O-]
InChIInChI=1S/C9H6F3NO4/c1-4(14)5-2-3-6(9(10,11)12)8(15)7(5)13(16)17/h2-3,15H,1H3
InChIKeyHTAFKMXWKFZRSI-UHFFFAOYSA-N
XLogP2.52
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.14
LogP ≤ 52.52
H-Bond Donors ≤ 51
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-[2-methoxy-3-nitro-4-(trifluoromethyl)phenyl]ethanone
CID 171026129
1-(4-fluoro-2-hydroxy-3-nitrophenyl)ethanone
CID 123295309
1-(2-hydroxy-4-methyl-3-nitrophenyl)ethanone
CID 89409027
1-(4-amino-2-hydroxy-3-nitrophenyl)ethanone
CID 171023178
1-[5-ethyl-2-nitro-3-(trifluoromethyl)phenyl]ethanone
CID 171033859
1-[5-iodo-2-nitro-4-(trifluoromethyl)phenyl]ethanone
CID 171018023
1-[3-ethoxy-2-nitro-6-(trifluoromethyl)phenyl]ethanone
CID 171033763
1-(2-bromo-4-fluoro-3-nitrophenyl)ethanone
CID 119023442
1-(3-fluoro-2-hydroxy-4-nitrophenyl)ethanone
CID 171021470
3-acetyl-6-fluoro-2-nitrobenzaldehyde
CID 171014526
1-[3-methyl-4-nitro-5-(trifluoromethyl)phenyl]ethanone
CID 171026360
6-acetyl-3-fluoro-2-nitrobenzonitrile
CID 131283565

Frequently Asked Questions

What is the IUPAC name of 1-[3-hydroxy-2-nitro-4-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 1-[3-hydroxy-2-nitro-4-(trifluoromethyl)phenyl]ethanone (CID 171027597) is 1-[3-hydroxy-2-nitro-4-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 1-[3-hydroxy-2-nitro-4-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 1-[3-hydroxy-2-nitro-4-(trifluoromethyl)phenyl]ethanone is CC(=O)c1ccc(C(F)(F)F)c(O)c1[N+](=O)[O-].
What is the InChIKey of 1-[3-hydroxy-2-nitro-4-(trifluoromethyl)phenyl]ethanone?
The InChIKey is HTAFKMXWKFZRSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F3NO4/c1-4(14)5-2-3-6(9(10,11)12)8(15)7(5)13(16)17/h2-3,15H,1H3.
What are the key properties of 1-[3-hydroxy-2-nitro-4-(trifluoromethyl)phenyl]ethanone?
1-[3-hydroxy-2-nitro-4-(trifluoromethyl)phenyl]ethanone has a molecular weight of 249.14 g/mol, XLogP of 2.52, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-hydroxy-2-nitro-4-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 171027597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).