2,2-dimethyl-3-[4-nitro-2-(trifluoromethyl)phenyl]propanoic acid

C12H12F3NO4 — CID 90422452

IUPAC2,2-dimethyl-3-[4-nitro-2-(trifluoromethyl)phenyl]propanoic acid
SMILESCC(C)(Cc1ccc([N+](=O)[O-])cc1C(F)(F)F)C(=O)O
InChIInChI=1S/C12H12F3NO4/c1-11(2,10(17)18)6-7-3-4-8(16(19)20)5-9(7)12(13,14)15/h3-5H,6H2,1-2H3,(H,17,18)
InChIKeyKONNARBVMXWYHL-UHFFFAOYSA-N
MW291.22 g/mol
LogP3.27
Rot. Bonds4

About 2,2-dimethyl-3-[4-nitro-2-(trifluoromethyl)phenyl]propanoic acid

2,2-dimethyl-3-[4-nitro-2-(trifluoromethyl)phenyl]propanoic acid (PubChem CID 90422452) has the molecular formula C12H12F3NO4 and a molecular weight of 291.22 g/mol. Its IUPAC name is 2,2-dimethyl-3-[4-nitro-2-(trifluoromethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-[4-nitro-2-(trifluoromethyl)phenyl]propanoic acid
PubChem CID90422452
Molecular FormulaC12H12F3NO4
Molecular Weight291.22 g/mol
Exact Mass291.07
IUPAC Name2,2-dimethyl-3-[4-nitro-2-(trifluoromethyl)phenyl]propanoic acid
SMILESCC(C)(Cc1ccc([N+](=O)[O-])cc1C(F)(F)F)C(=O)O
InChIInChI=1S/C12H12F3NO4/c1-11(2,10(17)18)6-7-3-4-8(16(19)20)5-9(7)12(13,14)15/h3-5H,6H2,1-2H3,(H,17,18)
InChIKeyKONNARBVMXWYHL-UHFFFAOYSA-N
XLogP3.27
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.22
LogP ≤ 53.27
H-Bond Donors ≤ 51
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'}

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Related Compounds

3-(2-methoxy-5-nitrophenyl)-2,2-dimethylpropanoic acid
CID 62740765
1-[4-nitro-2-(trifluoromethyl)phenyl]propan-2-ol
CID 55161824
1-hexyl-4-nitro-2-(trifluoromethyl)benzene
CID 70791586
1-(2-bromopropyl)-4-nitro-2-(trifluoromethyl)benzene
CID 63203046
1-(2-chloro-3,3-dimethylbutyl)-4-nitro-2-(trifluoromethyl)benzene
CID 63530543
1-(2-chlorobutyl)-4-nitro-2-(trifluoromethyl)benzene
CID 63202909
N,N'-bis[2-methyl-3-[4-nitro-2-(trifluoromethyl)phenyl]propyl]propanediamide
CID 20562828
2-methyl-2-(2-methyl-5-nitrophenyl)propanoic acid
CID 131526104
[4-nitro-2-(trifluoromethyl)phenyl]boronic acid
CID 15541255
2-[4-nitro-2-(trifluoromethyl)anilino]acetamide
CID 54935573
2-[(2-chloro-4-nitrophenyl)methyl]-2-methyl-3-(methylamino)-3-oxopropanoic acid
CID 114900250
3-[4-nitro-2-(trifluoromethyl)phenyl]butan-2-one
CID 55161988

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[4-nitro-2-(trifluoromethyl)phenyl]propanoic acid?
The IUPAC name of 2,2-dimethyl-3-[4-nitro-2-(trifluoromethyl)phenyl]propanoic acid (CID 90422452) is 2,2-dimethyl-3-[4-nitro-2-(trifluoromethyl)phenyl]propanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-[4-nitro-2-(trifluoromethyl)phenyl]propanoic acid?
The canonical SMILES for 2,2-dimethyl-3-[4-nitro-2-(trifluoromethyl)phenyl]propanoic acid is CC(C)(Cc1ccc([N+](=O)[O-])cc1C(F)(F)F)C(=O)O.
What is the InChIKey of 2,2-dimethyl-3-[4-nitro-2-(trifluoromethyl)phenyl]propanoic acid?
The InChIKey is KONNARBVMXWYHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NO4/c1-11(2,10(17)18)6-7-3-4-8(16(19)20)5-9(7)12(13,14)15/h3-5H,6H2,1-2H3,(H,17,18).
What are the key properties of 2,2-dimethyl-3-[4-nitro-2-(trifluoromethyl)phenyl]propanoic acid?
2,2-dimethyl-3-[4-nitro-2-(trifluoromethyl)phenyl]propanoic acid has a molecular weight of 291.22 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[4-nitro-2-(trifluoromethyl)phenyl]propanoic acid is sourced from PubChem (CID 90422452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).