1-[2-nitro-4-(trifluoromethyl)phenyl]butane-1,3-dione

C11H8F3NO4 — CID 54014622

IUPAC1-[2-nitro-4-(trifluoromethyl)phenyl]butane-1,3-dione
SMILESCC(=O)CC(=O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C11H8F3NO4/c1-6(16)4-10(17)8-3-2-7(11(12,13)14)5-9(8)15(18)19/h2-3,5H,4H2,1H3
InChIKeyKUTCVBFIJVVEBW-UHFFFAOYSA-N
MW275.18 g/mol
LogP2.78
Rot. Bonds4

About 1-[2-nitro-4-(trifluoromethyl)phenyl]butane-1,3-dione

1-[2-nitro-4-(trifluoromethyl)phenyl]butane-1,3-dione (PubChem CID 54014622) has the molecular formula C11H8F3NO4 and a molecular weight of 275.18 g/mol. Its IUPAC name is 1-[2-nitro-4-(trifluoromethyl)phenyl]butane-1,3-dione.

Molecular Properties

Compound Name1-[2-nitro-4-(trifluoromethyl)phenyl]butane-1,3-dione
PubChem CID54014622
Molecular FormulaC11H8F3NO4
Molecular Weight275.18 g/mol
Exact Mass275.04
IUPAC Name1-[2-nitro-4-(trifluoromethyl)phenyl]butane-1,3-dione
SMILESCC(=O)CC(=O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C11H8F3NO4/c1-6(16)4-10(17)8-3-2-7(11(12,13)14)5-9(8)15(18)19/h2-3,5H,4H2,1H3
InChIKeyKUTCVBFIJVVEBW-UHFFFAOYSA-N
XLogP2.78
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.18
LogP ≤ 52.78
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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Related Compounds

N-methyl-2-nitro-4-(trifluoromethyl)benzamide
CID 134085755
1-cyclopentyl-3-[2-nitro-4-(trifluoromethyl)phenyl]propane-1,3-dione
CID 54035574
2-nitro-4-(trifluoromethyl)benzoic acid
CID 642096
CID 175469139
CID 175469139
3-[[2-nitro-4-(trifluoromethyl)benzoyl]amino]propanoic acid
CID 119176933
diethyl 2-[2-nitro-4-(trifluoromethyl)benzoyl]propanedioate
CID 54118611
N-[(2R)-4-(dimethylamino)butan-2-yl]-2-nitro-4-(trifluoromethyl)benzamide
CID 96563326
3,3-dimethyl-1-[2-nitro-4-(trifluoromethyl)phenyl]butan-2-one
CID 63198876
N-[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]-2-nitro-4-(trifluoromethyl)benzamide
CID 95932170
[2-nitro-4-(trifluoromethyl)phenyl]methyl acetate
CID 68825906
1-(4-tert-butyl-2-nitrophenyl)ethanone
CID 3490198
[2-methyl-2-[2-nitro-4-(trifluoromethyl)anilino]propyl] acetate
CID 18509880

Frequently Asked Questions

What is the IUPAC name of 1-[2-nitro-4-(trifluoromethyl)phenyl]butane-1,3-dione?
The IUPAC name of 1-[2-nitro-4-(trifluoromethyl)phenyl]butane-1,3-dione (CID 54014622) is 1-[2-nitro-4-(trifluoromethyl)phenyl]butane-1,3-dione.
What is the SMILES notation for 1-[2-nitro-4-(trifluoromethyl)phenyl]butane-1,3-dione?
The canonical SMILES for 1-[2-nitro-4-(trifluoromethyl)phenyl]butane-1,3-dione is CC(=O)CC(=O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of 1-[2-nitro-4-(trifluoromethyl)phenyl]butane-1,3-dione?
The InChIKey is KUTCVBFIJVVEBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3NO4/c1-6(16)4-10(17)8-3-2-7(11(12,13)14)5-9(8)15(18)19/h2-3,5H,4H2,1H3.
What are the key properties of 1-[2-nitro-4-(trifluoromethyl)phenyl]butane-1,3-dione?
1-[2-nitro-4-(trifluoromethyl)phenyl]butane-1,3-dione has a molecular weight of 275.18 g/mol, XLogP of 2.78, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-nitro-4-(trifluoromethyl)phenyl]butane-1,3-dione is sourced from PubChem (CID 54014622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).