3-(2,3-difluoro-6-nitroanilino)-2,2-dimethylpropanoic acid

C11H12F2N2O4 — CID 115427624

IUPAC3-(2,3-difluoro-6-nitroanilino)-2,2-dimethylpropanoic acid
SMILESCC(C)(CNc1c([N+](=O)[O-])ccc(F)c1F)C(=O)O
InChIInChI=1S/C11H12F2N2O4/c1-11(2,10(16)17)5-14-9-7(15(18)19)4-3-6(12)8(9)13/h3-4,14H,5H2,1-2H3,(H,16,17)
InChIKeyNEWTURTXMVIMKD-UHFFFAOYSA-N
MW274.22 g/mol
LogP2.40
Rot. Bonds5

About 3-(2,3-difluoro-6-nitroanilino)-2,2-dimethylpropanoic acid

3-(2,3-difluoro-6-nitroanilino)-2,2-dimethylpropanoic acid (PubChem CID 115427624) has the molecular formula C11H12F2N2O4 and a molecular weight of 274.22 g/mol. Its IUPAC name is 3-(2,3-difluoro-6-nitroanilino)-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-(2,3-difluoro-6-nitroanilino)-2,2-dimethylpropanoic acid
PubChem CID115427624
Molecular FormulaC11H12F2N2O4
Molecular Weight274.22 g/mol
Exact Mass274.08
IUPAC Name3-(2,3-difluoro-6-nitroanilino)-2,2-dimethylpropanoic acid
SMILESCC(C)(CNc1c([N+](=O)[O-])ccc(F)c1F)C(=O)O
InChIInChI=1S/C11H12F2N2O4/c1-11(2,10(16)17)5-14-9-7(15(18)19)4-3-6(12)8(9)13/h3-4,14H,5H2,1-2H3,(H,16,17)
InChIKeyNEWTURTXMVIMKD-UHFFFAOYSA-N
XLogP2.40
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.22
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

N-(2,2-dimethylbutyl)-2,3-difluoro-6-nitroaniline
CID 103462610
3-(5-fluoro-2-nitroanilino)-2,2-dimethylpropanoic acid
CID 113307936
1-(2,3-difluoro-6-nitroanilino)-4,4-dimethylpentan-2-ol
CID 107153103
3-(2-fluoro-6-nitroanilino)-2-hydroxy-2-methylpropanoic acid
CID 122061038
3-(2,3-difluoro-6-nitroanilino)-N-ethylpropanamide
CID 113410718
4-(2,3-difluoro-6-nitroanilino)butan-1-ol
CID 106842471
3-amino-4-(2,3-difluoro-6-nitroanilino)butan-2-ol
CID 64540429
3-(2,3-difluoro-6-nitroanilino)-2-hydroxypropanamide
CID 114153466
3-(2,3-difluoro-6-nitroanilino)butanoic acid
CID 55086404
N-[2-(2,3-difluoro-6-nitroanilino)ethyl]methanesulfonamide
CID 55086018
N-(2,3-difluoro-6-nitrophenyl)-N'-ethyl-N'-methylethane-1,2-diamine
CID 55098004
1-(2,3-difluoro-6-nitroanilino)cyclopentane-1-carboxylic acid
CID 62533137

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-difluoro-6-nitroanilino)-2,2-dimethylpropanoic acid?
The IUPAC name of 3-(2,3-difluoro-6-nitroanilino)-2,2-dimethylpropanoic acid (CID 115427624) is 3-(2,3-difluoro-6-nitroanilino)-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-(2,3-difluoro-6-nitroanilino)-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-(2,3-difluoro-6-nitroanilino)-2,2-dimethylpropanoic acid is CC(C)(CNc1c([N+](=O)[O-])ccc(F)c1F)C(=O)O.
What is the InChIKey of 3-(2,3-difluoro-6-nitroanilino)-2,2-dimethylpropanoic acid?
The InChIKey is NEWTURTXMVIMKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2N2O4/c1-11(2,10(16)17)5-14-9-7(15(18)19)4-3-6(12)8(9)13/h3-4,14H,5H2,1-2H3,(H,16,17).
What are the key properties of 3-(2,3-difluoro-6-nitroanilino)-2,2-dimethylpropanoic acid?
3-(2,3-difluoro-6-nitroanilino)-2,2-dimethylpropanoic acid has a molecular weight of 274.22 g/mol, XLogP of 2.40, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-difluoro-6-nitroanilino)-2,2-dimethylpropanoic acid is sourced from PubChem (CID 115427624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).