3,3-dimethyl-1-[2-nitro-4-(trifluoromethyl)phenyl]butan-2-one

C13H14F3NO3 — CID 63198876

IUPAC3,3-dimethyl-1-[2-nitro-4-(trifluoromethyl)phenyl]butan-2-one
SMILESCC(C)(C)C(=O)Cc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C13H14F3NO3/c1-12(2,3)11(18)6-8-4-5-9(13(14,15)16)7-10(8)17(19)20/h4-5,7H,6H2,1-3H3
InChIKeyUQQGWWRCSTXZGB-UHFFFAOYSA-N
MW289.25 g/mol
LogP3.77
Rot. Bonds3

About 3,3-dimethyl-1-[2-nitro-4-(trifluoromethyl)phenyl]butan-2-one

3,3-dimethyl-1-[2-nitro-4-(trifluoromethyl)phenyl]butan-2-one (PubChem CID 63198876) has the molecular formula C13H14F3NO3 and a molecular weight of 289.25 g/mol. Its IUPAC name is 3,3-dimethyl-1-[2-nitro-4-(trifluoromethyl)phenyl]butan-2-one.

Molecular Properties

Compound Name3,3-dimethyl-1-[2-nitro-4-(trifluoromethyl)phenyl]butan-2-one
PubChem CID63198876
Molecular FormulaC13H14F3NO3
Molecular Weight289.25 g/mol
Exact Mass289.09
IUPAC Name3,3-dimethyl-1-[2-nitro-4-(trifluoromethyl)phenyl]butan-2-one
SMILESCC(C)(C)C(=O)Cc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C13H14F3NO3/c1-12(2,3)11(18)6-8-4-5-9(13(14,15)16)7-10(8)17(19)20/h4-5,7H,6H2,1-3H3
InChIKeyUQQGWWRCSTXZGB-UHFFFAOYSA-N
XLogP3.77
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.25
LogP ≤ 53.77
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'}

Analyze 3,3-dimethyl-1-[2-nitro-4-(trifluoromethyl)phenyl]butan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-nitro-1-propyl-4-(trifluoromethyl)benzene
CID 20760273
[2-nitro-4-(trifluoromethyl)phenyl]methyl acetate
CID 68825906
[2-nitro-4-(trifluoromethyl)phenyl]methanethiol;hydrobromide
CID 162542413
2-nitro-4-(trifluoromethyl)benzoic acid
CID 642096
N-[(1S,2R)-2-(aminomethyl)cyclohexyl]-2-[2-nitro-4-(trifluoromethyl)phenyl]acetamide
CID 99776123
methyl 2-methyl-2-[2-nitro-4-(trifluoromethyl)phenyl]propanoate
CID 137332547
1-[2-nitro-4-(trifluoromethyl)phenyl]butane-1,3-dione
CID 54014622
methyl 2-[2-nitro-4-(trifluoromethyl)anilino]acetate
CID 2914645
3-methyl-3-[2-nitro-4-(trifluoromethyl)anilino]butan-1-ol
CID 2799177
ethane;1-methyl-2-nitro-4-(trifluoromethyl)benzene
CID 142902784
[2-methyl-2-[2-nitro-4-(trifluoromethyl)anilino]propyl] acetate
CID 18509880
N-methyl-2-nitro-4-(trifluoromethyl)benzamide
CID 134085755

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-[2-nitro-4-(trifluoromethyl)phenyl]butan-2-one?
The IUPAC name of 3,3-dimethyl-1-[2-nitro-4-(trifluoromethyl)phenyl]butan-2-one (CID 63198876) is 3,3-dimethyl-1-[2-nitro-4-(trifluoromethyl)phenyl]butan-2-one.
What is the SMILES notation for 3,3-dimethyl-1-[2-nitro-4-(trifluoromethyl)phenyl]butan-2-one?
The canonical SMILES for 3,3-dimethyl-1-[2-nitro-4-(trifluoromethyl)phenyl]butan-2-one is CC(C)(C)C(=O)Cc1ccc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of 3,3-dimethyl-1-[2-nitro-4-(trifluoromethyl)phenyl]butan-2-one?
The InChIKey is UQQGWWRCSTXZGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NO3/c1-12(2,3)11(18)6-8-4-5-9(13(14,15)16)7-10(8)17(19)20/h4-5,7H,6H2,1-3H3.
What are the key properties of 3,3-dimethyl-1-[2-nitro-4-(trifluoromethyl)phenyl]butan-2-one?
3,3-dimethyl-1-[2-nitro-4-(trifluoromethyl)phenyl]butan-2-one has a molecular weight of 289.25 g/mol, XLogP of 3.77, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-[2-nitro-4-(trifluoromethyl)phenyl]butan-2-one is sourced from PubChem (CID 63198876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).