2-nitro-1-[2-(trifluoromethyl)phenyl]ethanone

C9H6F3NO3 — CID 18541433

IUPAC2-nitro-1-[2-(trifluoromethyl)phenyl]ethanone
SMILESO=C(C[N+](=O)[O-])c1ccccc1C(F)(F)F
InChIInChI=1S/C9H6F3NO3/c10-9(11,12)7-4-2-1-3-6(7)8(14)5-13(15)16/h1-4H,5H2
InChIKeyBNZHQBXNDQOWNY-UHFFFAOYSA-N
MW233.14 g/mol
LogP2.16
Rot. Bonds3

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

2-nitro-1-[2-(trifluoromethyl)phenyl]ethanone (PubChem CID 18541433) has the molecular formula C9H6F3NO3 and a molecular weight of 233.14 g/mol. Its IUPAC name is 2-nitro-1-[2-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name2-nitro-1-[2-(trifluoromethyl)phenyl]ethanone
PubChem CID18541433
Molecular FormulaC9H6F3NO3
Molecular Weight233.14 g/mol
Exact Mass233.03
IUPAC Name2-nitro-1-[2-(trifluoromethyl)phenyl]ethanone
SMILESO=C(C[N+](=O)[O-])c1ccccc1C(F)(F)F
InChIInChI=1S/C9H6F3NO3/c10-9(11,12)7-4-2-1-3-6(7)8(14)5-13(15)16/h1-4H,5H2
InChIKeyBNZHQBXNDQOWNY-UHFFFAOYSA-N
XLogP2.16
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.14
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(trifluoromethyl)phenyl]but-3-yn-1-one
CID 114962023
potassium 2-(trifluoromethyl)benzoate
CID 162538888
4-ethoxy-1-[2-(trifluoromethyl)phenyl]butan-1-one
CID 105098073
3,3-dimethoxy-1-[2-(trifluoromethyl)phenyl]propan-1-one
CID 113318830
(4-nitrophenyl)methyl 2-(trifluoromethyl)benzoate
CID 2363210
2-pyrrolidin-3-yl-1-[2-(trifluoromethyl)phenyl]ethanone
CID 116583505
cyclopropyl-[2-(trifluoromethyl)phenyl]methanone
CID 24724101
2-(1-aminocyclopentyl)-1-[2-(trifluoromethyl)phenyl]ethanone
CID 116578791
2-(3,5-dimethylphenyl)-1-[2-(trifluoromethyl)phenyl]ethanone
CID 63409860
2-nitro-3-(trifluoromethyl)benzoyl chloride
CID 131870239
4-[2-oxo-2-[2-(trifluoromethyl)phenyl]ethyl]benzonitrile
CID 24723938
3-nitro-2-[2-(trifluoromethyl)phenyl]propanamide
CID 174642340

Frequently Asked Questions

What is the IUPAC name of 2-nitro-1-[2-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 2-nitro-1-[2-(trifluoromethyl)phenyl]ethanone (CID 18541433) is 2-nitro-1-[2-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 2-nitro-1-[2-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 2-nitro-1-[2-(trifluoromethyl)phenyl]ethanone is O=C(C[N+](=O)[O-])c1ccccc1C(F)(F)F.
What is the InChIKey of 2-nitro-1-[2-(trifluoromethyl)phenyl]ethanone?
The InChIKey is BNZHQBXNDQOWNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F3NO3/c10-9(11,12)7-4-2-1-3-6(7)8(14)5-13(15)16/h1-4H,5H2.
What are the key properties of 2-nitro-1-[2-(trifluoromethyl)phenyl]ethanone?
2-nitro-1-[2-(trifluoromethyl)phenyl]ethanone has a molecular weight of 233.14 g/mol, XLogP of 2.16, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-1-[2-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 18541433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).