3-(3-fluoro-N-methyl-5-nitroanilino)-2-methylpropanoic acid

C11H13FN2O4 — CID 55007391

IUPAC3-(3-fluoro-N-methyl-5-nitroanilino)-2-methylpropanoic acid
SMILESCC(CN(C)c1cc(F)cc([N+](=O)[O-])c1)C(=O)O
InChIInChI=1S/C11H13FN2O4/c1-7(11(15)16)6-13(2)9-3-8(12)4-10(5-9)14(17)18/h3-5,7H,6H2,1-2H3,(H,15,16)
InChIKeyBVDMLGYHWYFJSO-UHFFFAOYSA-N
MW256.23 g/mol
LogP1.89
Rot. Bonds5

About 3-(3-fluoro-N-methyl-5-nitroanilino)-2-methylpropanoic acid

3-(3-fluoro-N-methyl-5-nitroanilino)-2-methylpropanoic acid (PubChem CID 55007391) has the molecular formula C11H13FN2O4 and a molecular weight of 256.23 g/mol. Its IUPAC name is 3-(3-fluoro-N-methyl-5-nitroanilino)-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(3-fluoro-N-methyl-5-nitroanilino)-2-methylpropanoic acid
PubChem CID55007391
Molecular FormulaC11H13FN2O4
Molecular Weight256.23 g/mol
Exact Mass256.09
IUPAC Name3-(3-fluoro-N-methyl-5-nitroanilino)-2-methylpropanoic acid
SMILESCC(CN(C)c1cc(F)cc([N+](=O)[O-])c1)C(=O)O
InChIInChI=1S/C11H13FN2O4/c1-7(11(15)16)6-13(2)9-3-8(12)4-10(5-9)14(17)18/h3-5,7H,6H2,1-2H3,(H,15,16)
InChIKeyBVDMLGYHWYFJSO-UHFFFAOYSA-N
XLogP1.89
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.23
LogP ≤ 51.89
H-Bond Donors ≤ 51
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

methyl 3-(3-fluoro-N-methyl-5-nitroanilino)propanoate
CID 62005043
ethyl 3-(3-fluoro-N-methyl-5-nitroanilino)propanoate
CID 62004462
3-fluoro-N-methyl-5-nitro-N-(2,2,2-trifluoroethyl)aniline
CID 80753032
3-(3-amino-5-cyano-N-methyl-4-nitroanilino)-2-methylpropanoic acid
CID 122064710
3-[(3-fluoro-5-nitrophenyl)methylsulfonyl]-2-methylpropanoic acid
CID 115980615
2-(3-fluoro-N-methyl-5-nitroanilino)-1-pyrrolidin-1-ylethanone
CID 80753039
N-(3,3-dimethylbutan-2-yl)-3-fluoro-N-methyl-5-nitroaniline
CID 80751734
2-[(3-fluoro-5-nitrophenyl)methylsulfonyl]propanoic acid
CID 112646982
3-fluoro-N-(3-methoxypropyl)-N-methyl-5-nitroaniline
CID 80752841
3-(2-acetyl-N-methyl-5-nitroanilino)-2-methylpropanoic acid
CID 122064668
2-(3-fluoro-N-methyl-5-nitroanilino)-N-(2-methoxyethyl)acetamide
CID 80752327
3-(5-fluoro-4-iodo-N-methyl-2-nitroanilino)-2-methylpropanoic acid
CID 66088490

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluoro-N-methyl-5-nitroanilino)-2-methylpropanoic acid?
The IUPAC name of 3-(3-fluoro-N-methyl-5-nitroanilino)-2-methylpropanoic acid (CID 55007391) is 3-(3-fluoro-N-methyl-5-nitroanilino)-2-methylpropanoic acid.
What is the SMILES notation for 3-(3-fluoro-N-methyl-5-nitroanilino)-2-methylpropanoic acid?
The canonical SMILES for 3-(3-fluoro-N-methyl-5-nitroanilino)-2-methylpropanoic acid is CC(CN(C)c1cc(F)cc([N+](=O)[O-])c1)C(=O)O.
What is the InChIKey of 3-(3-fluoro-N-methyl-5-nitroanilino)-2-methylpropanoic acid?
The InChIKey is BVDMLGYHWYFJSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FN2O4/c1-7(11(15)16)6-13(2)9-3-8(12)4-10(5-9)14(17)18/h3-5,7H,6H2,1-2H3,(H,15,16).
What are the key properties of 3-(3-fluoro-N-methyl-5-nitroanilino)-2-methylpropanoic acid?
3-(3-fluoro-N-methyl-5-nitroanilino)-2-methylpropanoic acid has a molecular weight of 256.23 g/mol, XLogP of 1.89, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluoro-N-methyl-5-nitroanilino)-2-methylpropanoic acid is sourced from PubChem (CID 55007391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).