3-[[4-nitro-2-(trifluoromethyl)phenyl]methylidene]pentane-2,4-dione

C13H10F3NO4 — CID 59603023

IUPAC3-[[4-nitro-2-(trifluoromethyl)phenyl]methylidene]pentane-2,4-dione
SMILESCC(=O)C(=Cc1ccc([N+](=O)[O-])cc1C(F)(F)F)C(C)=O
InChIInChI=1S/C13H10F3NO4/c1-7(18)11(8(2)19)5-9-3-4-10(17(20)21)6-12(9)13(14,15)16/h3-6H,1-2H3
InChIKeySXPQNROINPMWNU-UHFFFAOYSA-N
MW301.22 g/mol
LogP3.17
Rot. Bonds4

About 3-[[4-nitro-2-(trifluoromethyl)phenyl]methylidene]pentane-2,4-dione

3-[[4-nitro-2-(trifluoromethyl)phenyl]methylidene]pentane-2,4-dione (PubChem CID 59603023) has the molecular formula C13H10F3NO4 and a molecular weight of 301.22 g/mol. Its IUPAC name is 3-[[4-nitro-2-(trifluoromethyl)phenyl]methylidene]pentane-2,4-dione.

Molecular Properties

Compound Name3-[[4-nitro-2-(trifluoromethyl)phenyl]methylidene]pentane-2,4-dione
PubChem CID59603023
Molecular FormulaC13H10F3NO4
Molecular Weight301.22 g/mol
Exact Mass301.06
IUPAC Name3-[[4-nitro-2-(trifluoromethyl)phenyl]methylidene]pentane-2,4-dione
SMILESCC(=O)C(=Cc1ccc([N+](=O)[O-])cc1C(F)(F)F)C(C)=O
InChIInChI=1S/C13H10F3NO4/c1-7(18)11(8(2)19)5-9-3-4-10(17(20)21)6-12(9)13(14,15)16/h3-6H,1-2H3
InChIKeySXPQNROINPMWNU-UHFFFAOYSA-N
XLogP3.17
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.22
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[4-nitro-2-(trifluoromethyl)phenyl]butan-2-one
CID 55161988
[4-nitro-2-(trifluoromethyl)phenyl]boronic acid
CID 15541255
1-[2-hydroxy-4-nitro-6-(trifluoromethyl)phenyl]ethanone
CID 171027513
2,2-dimethyl-3-[4-nitro-2-(trifluoromethyl)phenyl]propanoic acid
CID 90422452
2,2,2-trifluoro-N-[4-nitro-2-(trifluoromethyl)phenyl]acetamide
CID 18543314
2-[4-nitro-2-(trifluoromethyl)anilino]propanamide
CID 54935716
N-(3,3-dimethylbutan-2-yl)-4-nitro-2-(trifluoromethyl)aniline
CID 104828660
1-[4-nitro-2-(trifluoromethyl)phenyl]propan-2-ol
CID 55161824
(2R)-2-chloro-N-[4-nitro-2-(trifluoromethyl)phenyl]propanamide
CID 7063301
2-bromo-N-[4-nitro-2-(trifluoromethyl)phenyl]propanamide
CID 114014303
2-[4-nitro-2-(trifluoromethyl)phenyl]guanidine
CID 57142746
(4E)-1-methyl-4-[[4-nitro-2-(trifluoromethyl)phenyl]methylidene]quinoline
CID 70616955

Frequently Asked Questions

What is the IUPAC name of 3-[[4-nitro-2-(trifluoromethyl)phenyl]methylidene]pentane-2,4-dione?
The IUPAC name of 3-[[4-nitro-2-(trifluoromethyl)phenyl]methylidene]pentane-2,4-dione (CID 59603023) is 3-[[4-nitro-2-(trifluoromethyl)phenyl]methylidene]pentane-2,4-dione.
What is the SMILES notation for 3-[[4-nitro-2-(trifluoromethyl)phenyl]methylidene]pentane-2,4-dione?
The canonical SMILES for 3-[[4-nitro-2-(trifluoromethyl)phenyl]methylidene]pentane-2,4-dione is CC(=O)C(=Cc1ccc([N+](=O)[O-])cc1C(F)(F)F)C(C)=O.
What is the InChIKey of 3-[[4-nitro-2-(trifluoromethyl)phenyl]methylidene]pentane-2,4-dione?
The InChIKey is SXPQNROINPMWNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3NO4/c1-7(18)11(8(2)19)5-9-3-4-10(17(20)21)6-12(9)13(14,15)16/h3-6H,1-2H3.
What are the key properties of 3-[[4-nitro-2-(trifluoromethyl)phenyl]methylidene]pentane-2,4-dione?
3-[[4-nitro-2-(trifluoromethyl)phenyl]methylidene]pentane-2,4-dione has a molecular weight of 301.22 g/mol, XLogP of 3.17, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-nitro-2-(trifluoromethyl)phenyl]methylidene]pentane-2,4-dione is sourced from PubChem (CID 59603023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).