3-(5-fluoro-4-iodo-N-methyl-2-nitroanilino)-2-methylpropanoic acid

C11H12FIN2O4 — CID 66088490

IUPAC3-(5-fluoro-4-iodo-N-methyl-2-nitroanilino)-2-methylpropanoic acid
SMILESCC(CN(C)c1cc(F)c(I)cc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C11H12FIN2O4/c1-6(11(16)17)5-14(2)9-3-7(12)8(13)4-10(9)15(18)19/h3-4,6H,5H2,1-2H3,(H,16,17)
InChIKeyFRAZHNFKNCGVKV-UHFFFAOYSA-N
MW382.13 g/mol
LogP2.50
Rot. Bonds5

About 3-(5-fluoro-4-iodo-N-methyl-2-nitroanilino)-2-methylpropanoic acid

3-(5-fluoro-4-iodo-N-methyl-2-nitroanilino)-2-methylpropanoic acid (PubChem CID 66088490) has the molecular formula C11H12FIN2O4 and a molecular weight of 382.13 g/mol. Its IUPAC name is 3-(5-fluoro-4-iodo-N-methyl-2-nitroanilino)-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(5-fluoro-4-iodo-N-methyl-2-nitroanilino)-2-methylpropanoic acid
PubChem CID66088490
Molecular FormulaC11H12FIN2O4
Molecular Weight382.13 g/mol
Exact Mass381.98
IUPAC Name3-(5-fluoro-4-iodo-N-methyl-2-nitroanilino)-2-methylpropanoic acid
SMILESCC(CN(C)c1cc(F)c(I)cc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C11H12FIN2O4/c1-6(11(16)17)5-14(2)9-3-7(12)8(13)4-10(9)15(18)19/h3-4,6H,5H2,1-2H3,(H,16,17)
InChIKeyFRAZHNFKNCGVKV-UHFFFAOYSA-N
XLogP2.50
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.13
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(5-fluoro-4-iodo-N-methyl-2-nitroanilino)propanoic acid
CID 66088676
methyl 4-(5-fluoro-4-iodo-N-methyl-2-nitroanilino)butanoate
CID 66101088
3-(2-fluoro-5-methoxy-N-methyl-4-nitroanilino)-2-methylpropanoic acid
CID 107259999
5-fluoro-4-iodo-N,N-dimethyl-2-nitroaniline
CID 130557612
2-(5-fluoro-4-iodo-N-methyl-2-nitroanilino)-2-methylpropanoic acid
CID 66086178
2-methyl-3-[methyl-(3-nitro-4-pyridinyl)amino]propanoic acid
CID 55007246
5-fluoro-4-iodo-N-methyl-2-nitro-N-(piperidin-4-ylmethyl)aniline
CID 79719375
ethyl 2-(5-fluoro-4-iodo-2-nitro-N-propan-2-ylanilino)acetate
CID 66100693
3-(3-fluoro-N-methyl-5-nitroanilino)-2-methylpropanoic acid
CID 55007391
2-[5-fluoro-4-iodo-N-(2-methoxyethyl)-2-nitroanilino]acetic acid
CID 66088489
3-[4-[(2-methoxy-2-oxoethyl)carbamoyl]-N-methyl-2-nitroanilino]-2-methylpropanoic acid
CID 122065020
1-cyclopropyl-N-(5-fluoro-4-iodo-2-nitrophenyl)-N-methylethane-1,2-diamine
CID 116653213

Frequently Asked Questions

What is the IUPAC name of 3-(5-fluoro-4-iodo-N-methyl-2-nitroanilino)-2-methylpropanoic acid?
The IUPAC name of 3-(5-fluoro-4-iodo-N-methyl-2-nitroanilino)-2-methylpropanoic acid (CID 66088490) is 3-(5-fluoro-4-iodo-N-methyl-2-nitroanilino)-2-methylpropanoic acid.
What is the SMILES notation for 3-(5-fluoro-4-iodo-N-methyl-2-nitroanilino)-2-methylpropanoic acid?
The canonical SMILES for 3-(5-fluoro-4-iodo-N-methyl-2-nitroanilino)-2-methylpropanoic acid is CC(CN(C)c1cc(F)c(I)cc1[N+](=O)[O-])C(=O)O.
What is the InChIKey of 3-(5-fluoro-4-iodo-N-methyl-2-nitroanilino)-2-methylpropanoic acid?
The InChIKey is FRAZHNFKNCGVKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FIN2O4/c1-6(11(16)17)5-14(2)9-3-7(12)8(13)4-10(9)15(18)19/h3-4,6H,5H2,1-2H3,(H,16,17).
What are the key properties of 3-(5-fluoro-4-iodo-N-methyl-2-nitroanilino)-2-methylpropanoic acid?
3-(5-fluoro-4-iodo-N-methyl-2-nitroanilino)-2-methylpropanoic acid has a molecular weight of 382.13 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-fluoro-4-iodo-N-methyl-2-nitroanilino)-2-methylpropanoic acid is sourced from PubChem (CID 66088490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).