4,4,4-trifluoro-1-(2-nitrophenyl)butane-1,3-dione

C10H6F3NO4 — CID 43147556

IUPAC4,4,4-trifluoro-1-(2-nitrophenyl)butane-1,3-dione
SMILESO=C(CC(=O)C(F)(F)F)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C10H6F3NO4/c11-10(12,13)9(16)5-8(15)6-3-1-2-4-7(6)14(17)18/h1-4H,5H2
InChIKeyONQLWSTWOUGITA-UHFFFAOYSA-N
MW261.15 g/mol
LogP2.30
Rot. Bonds4

About 4,4,4-trifluoro-1-(2-nitrophenyl)butane-1,3-dione

4,4,4-trifluoro-1-(2-nitrophenyl)butane-1,3-dione (PubChem CID 43147556) has the molecular formula C10H6F3NO4 and a molecular weight of 261.15 g/mol. Its IUPAC name is 4,4,4-trifluoro-1-(2-nitrophenyl)butane-1,3-dione.

Molecular Properties

Compound Name4,4,4-trifluoro-1-(2-nitrophenyl)butane-1,3-dione
PubChem CID43147556
Molecular FormulaC10H6F3NO4
Molecular Weight261.15 g/mol
Exact Mass261.02
IUPAC Name4,4,4-trifluoro-1-(2-nitrophenyl)butane-1,3-dione
SMILESO=C(CC(=O)C(F)(F)F)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C10H6F3NO4/c11-10(12,13)9(16)5-8(15)6-3-1-2-4-7(6)14(17)18/h1-4H,5H2
InChIKeyONQLWSTWOUGITA-UHFFFAOYSA-N
XLogP2.30
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.15
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-1-(2-nitrophenyl)butane-1,3-dione?
The IUPAC name of 4,4,4-trifluoro-1-(2-nitrophenyl)butane-1,3-dione (CID 43147556) is 4,4,4-trifluoro-1-(2-nitrophenyl)butane-1,3-dione.
What is the SMILES notation for 4,4,4-trifluoro-1-(2-nitrophenyl)butane-1,3-dione?
The canonical SMILES for 4,4,4-trifluoro-1-(2-nitrophenyl)butane-1,3-dione is O=C(CC(=O)C(F)(F)F)c1ccccc1[N+](=O)[O-].
What is the InChIKey of 4,4,4-trifluoro-1-(2-nitrophenyl)butane-1,3-dione?
The InChIKey is ONQLWSTWOUGITA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6F3NO4/c11-10(12,13)9(16)5-8(15)6-3-1-2-4-7(6)14(17)18/h1-4H,5H2.
What are the key properties of 4,4,4-trifluoro-1-(2-nitrophenyl)butane-1,3-dione?
4,4,4-trifluoro-1-(2-nitrophenyl)butane-1,3-dione has a molecular weight of 261.15 g/mol, XLogP of 2.30, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-1-(2-nitrophenyl)butane-1,3-dione is sourced from PubChem (CID 43147556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).