3-[2-nitro-4-(trifluoromethyl)benzoyl]hexane-2,4-dione

C14H12F3NO5 — CID 118730645

IUPAC3-[2-nitro-4-(trifluoromethyl)benzoyl]hexane-2,4-dione
SMILESCCC(=O)C(C(C)=O)C(=O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C14H12F3NO5/c1-3-11(20)12(7(2)19)13(21)9-5-4-8(14(15,16)17)6-10(9)18(22)23/h4-6,12H,3H2,1-2H3
InChIKeyMBCRQMDANRRTHB-UHFFFAOYSA-N
MW331.25 g/mol
LogP2.98
Rot. Bonds6

About 3-[2-nitro-4-(trifluoromethyl)benzoyl]hexane-2,4-dione

3-[2-nitro-4-(trifluoromethyl)benzoyl]hexane-2,4-dione (PubChem CID 118730645) has the molecular formula C14H12F3NO5 and a molecular weight of 331.25 g/mol. Its IUPAC name is 3-[2-nitro-4-(trifluoromethyl)benzoyl]hexane-2,4-dione.

Molecular Properties

Compound Name3-[2-nitro-4-(trifluoromethyl)benzoyl]hexane-2,4-dione
PubChem CID118730645
Molecular FormulaC14H12F3NO5
Molecular Weight331.25 g/mol
Exact Mass331.07
IUPAC Name3-[2-nitro-4-(trifluoromethyl)benzoyl]hexane-2,4-dione
SMILESCCC(=O)C(C(C)=O)C(=O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C14H12F3NO5/c1-3-11(20)12(7(2)19)13(21)9-5-4-8(14(15,16)17)6-10(9)18(22)23/h4-6,12H,3H2,1-2H3
InChIKeyMBCRQMDANRRTHB-UHFFFAOYSA-N
XLogP2.98
TPSA94.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.25
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 3-[2-nitro-4-(trifluoromethyl)benzoyl]hexane-2,4-dione?
The IUPAC name of 3-[2-nitro-4-(trifluoromethyl)benzoyl]hexane-2,4-dione (CID 118730645) is 3-[2-nitro-4-(trifluoromethyl)benzoyl]hexane-2,4-dione.
What is the SMILES notation for 3-[2-nitro-4-(trifluoromethyl)benzoyl]hexane-2,4-dione?
The canonical SMILES for 3-[2-nitro-4-(trifluoromethyl)benzoyl]hexane-2,4-dione is CCC(=O)C(C(C)=O)C(=O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of 3-[2-nitro-4-(trifluoromethyl)benzoyl]hexane-2,4-dione?
The InChIKey is MBCRQMDANRRTHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3NO5/c1-3-11(20)12(7(2)19)13(21)9-5-4-8(14(15,16)17)6-10(9)18(22)23/h4-6,12H,3H2,1-2H3.
What are the key properties of 3-[2-nitro-4-(trifluoromethyl)benzoyl]hexane-2,4-dione?
3-[2-nitro-4-(trifluoromethyl)benzoyl]hexane-2,4-dione has a molecular weight of 331.25 g/mol, XLogP of 2.98, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-nitro-4-(trifluoromethyl)benzoyl]hexane-2,4-dione is sourced from PubChem (CID 118730645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).