3-(2-fluoro-4-nitroanilino)-2-methylpropanoic acid

C10H11FN2O4 — CID 62675552

IUPAC3-(2-fluoro-4-nitroanilino)-2-methylpropanoic acid
SMILESCC(CNc1ccc([N+](=O)[O-])cc1F)C(=O)O
InChIInChI=1S/C10H11FN2O4/c1-6(10(14)15)5-12-9-3-2-7(13(16)17)4-8(9)11/h2-4,6,12H,5H2,1H3,(H,14,15)
InChIKeyFZMVVDNTWCIRLE-UHFFFAOYSA-N
MW242.21 g/mol
LogP1.87
Rot. Bonds5

About 3-(2-fluoro-4-nitroanilino)-2-methylpropanoic acid

3-(2-fluoro-4-nitroanilino)-2-methylpropanoic acid (PubChem CID 62675552) has the molecular formula C10H11FN2O4 and a molecular weight of 242.21 g/mol. Its IUPAC name is 3-(2-fluoro-4-nitroanilino)-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(2-fluoro-4-nitroanilino)-2-methylpropanoic acid
PubChem CID62675552
Molecular FormulaC10H11FN2O4
Molecular Weight242.21 g/mol
Exact Mass242.07
IUPAC Name3-(2-fluoro-4-nitroanilino)-2-methylpropanoic acid
SMILESCC(CNc1ccc([N+](=O)[O-])cc1F)C(=O)O
InChIInChI=1S/C10H11FN2O4/c1-6(10(14)15)5-12-9-3-2-7(13(16)17)4-8(9)11/h2-4,6,12H,5H2,1H3,(H,14,15)
InChIKeyFZMVVDNTWCIRLE-UHFFFAOYSA-N
XLogP1.87
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.21
LogP ≤ 51.87
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

propan-2-yl 3-(2-fluoro-4-nitroanilino)-2-methylpropanoate
CID 133325480
3-(2-fluoro-4-nitroanilino)-2-methoxypropanoic acid
CID 106108612
2-(2-fluoro-4-nitroanilino)pentanoic acid
CID 43631350
3-(ethylamino)-N-(2-fluoro-4-nitrophenyl)-2-methylpropanamide
CID 62837323
N-(2,2-dimethylpropyl)-2-fluoro-4-nitroaniline
CID 61167832
N-(2,3-dimethoxypropyl)-2-fluoro-4-nitroaniline
CID 113368856
2-(2-fluoro-4-nitroanilino)-2-methylpropanoic acid
CID 61265723
(2R)-2-(2-fluoro-4-nitroanilino)propan-1-ol
CID 16659475
3-(2-fluoro-4-nitroanilino)-3-methylbutanoic acid
CID 64700785
2-[(2-fluoro-4-nitrophenyl)carbamoyl-methylamino]propanoic acid
CID 62637397
3-(2-fluoro-4-nitroanilino)-3-methylbutan-2-ol
CID 115865832
3-(4-chloro-5-fluoro-2-nitroanilino)-2-methylpropanoic acid
CID 66077361

Frequently Asked Questions

What is the IUPAC name of 3-(2-fluoro-4-nitroanilino)-2-methylpropanoic acid?
The IUPAC name of 3-(2-fluoro-4-nitroanilino)-2-methylpropanoic acid (CID 62675552) is 3-(2-fluoro-4-nitroanilino)-2-methylpropanoic acid.
What is the SMILES notation for 3-(2-fluoro-4-nitroanilino)-2-methylpropanoic acid?
The canonical SMILES for 3-(2-fluoro-4-nitroanilino)-2-methylpropanoic acid is CC(CNc1ccc([N+](=O)[O-])cc1F)C(=O)O.
What is the InChIKey of 3-(2-fluoro-4-nitroanilino)-2-methylpropanoic acid?
The InChIKey is FZMVVDNTWCIRLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11FN2O4/c1-6(10(14)15)5-12-9-3-2-7(13(16)17)4-8(9)11/h2-4,6,12H,5H2,1H3,(H,14,15).
What are the key properties of 3-(2-fluoro-4-nitroanilino)-2-methylpropanoic acid?
3-(2-fluoro-4-nitroanilino)-2-methylpropanoic acid has a molecular weight of 242.21 g/mol, XLogP of 1.87, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluoro-4-nitroanilino)-2-methylpropanoic acid is sourced from PubChem (CID 62675552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).