2-[(4-fluoro-5-methoxy-2-nitroanilino)methyl]-3-methylbutanoic acid

C13H17FN2O5 — CID 65226849

IUPAC2-[(4-fluoro-5-methoxy-2-nitroanilino)methyl]-3-methylbutanoic acid
SMILESCOc1cc(NCC(C(=O)O)C(C)C)c([N+](=O)[O-])cc1F
InChIInChI=1S/C13H17FN2O5/c1-7(2)8(13(17)18)6-15-10-5-12(21-3)9(14)4-11(10)16(19)20/h4-5,7-8,15H,6H2,1-3H3,(H,17,18)
InChIKeyMLRCCRFOYUPMMA-UHFFFAOYSA-N
MW300.29 g/mol
LogP2.51
Rot. Bonds7

About 2-[(4-fluoro-5-methoxy-2-nitroanilino)methyl]-3-methylbutanoic acid

2-[(4-fluoro-5-methoxy-2-nitroanilino)methyl]-3-methylbutanoic acid (PubChem CID 65226849) has the molecular formula C13H17FN2O5 and a molecular weight of 300.29 g/mol. Its IUPAC name is 2-[(4-fluoro-5-methoxy-2-nitroanilino)methyl]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[(4-fluoro-5-methoxy-2-nitroanilino)methyl]-3-methylbutanoic acid
PubChem CID65226849
Molecular FormulaC13H17FN2O5
Molecular Weight300.29 g/mol
Exact Mass300.11
IUPAC Name2-[(4-fluoro-5-methoxy-2-nitroanilino)methyl]-3-methylbutanoic acid
SMILESCOc1cc(NCC(C(=O)O)C(C)C)c([N+](=O)[O-])cc1F
InChIInChI=1S/C13H17FN2O5/c1-7(2)8(13(17)18)6-15-10-5-12(21-3)9(14)4-11(10)16(19)20/h4-5,7-8,15H,6H2,1-3H3,(H,17,18)
InChIKeyMLRCCRFOYUPMMA-UHFFFAOYSA-N
XLogP2.51
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.29
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

4-fluoro-5-methoxy-N-[2-(2-methoxyphenyl)propyl]-2-nitroaniline
CID 133361069
2-(4-fluoro-5-methoxy-2-nitroanilino)-3-methoxypropanoic acid
CID 81078496
4-fluoro-5-methoxy-N-(2-methoxy-2-phenylethyl)-2-nitroaniline
CID 133373461
1-cyclopropyl-N'-(4-fluoro-5-methoxy-2-nitrophenyl)ethane-1,2-diamine
CID 115301540
4-(2-fluoro-5-methoxy-4-nitroanilino)-3-methylbutanoic acid
CID 107260046
2-[2-(4-fluoro-5-methoxy-2-nitroanilino)ethoxy]acetic acid
CID 79457753
2-[(5-fluoro-2-methoxyanilino)methyl]-3-methylbutanoic acid
CID 115250173
1-N-(2-fluoro-5-methoxy-4-nitrophenyl)-2-N,2-N-dimethylpropane-1,2-diamine
CID 102809457
2-[(2-methoxy-4,5-dimethylanilino)methyl]-3-methylbutanoic acid
CID 115250182
methyl 2-fluoro-5-(2-methylpropylamino)-4-nitrobenzoate
CID 113442881
methyl 4-[(4-fluoro-5-methoxy-2-nitroanilino)methyl]cyclohexane-1-carboxylate
CID 70856081
4-fluoro-5-methoxy-2-nitro-N-[(4-nitrophenyl)methyl]aniline
CID 133359901

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluoro-5-methoxy-2-nitroanilino)methyl]-3-methylbutanoic acid?
The IUPAC name of 2-[(4-fluoro-5-methoxy-2-nitroanilino)methyl]-3-methylbutanoic acid (CID 65226849) is 2-[(4-fluoro-5-methoxy-2-nitroanilino)methyl]-3-methylbutanoic acid.
What is the SMILES notation for 2-[(4-fluoro-5-methoxy-2-nitroanilino)methyl]-3-methylbutanoic acid?
The canonical SMILES for 2-[(4-fluoro-5-methoxy-2-nitroanilino)methyl]-3-methylbutanoic acid is COc1cc(NCC(C(=O)O)C(C)C)c([N+](=O)[O-])cc1F.
What is the InChIKey of 2-[(4-fluoro-5-methoxy-2-nitroanilino)methyl]-3-methylbutanoic acid?
The InChIKey is MLRCCRFOYUPMMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O5/c1-7(2)8(13(17)18)6-15-10-5-12(21-3)9(14)4-11(10)16(19)20/h4-5,7-8,15H,6H2,1-3H3,(H,17,18).
What are the key properties of 2-[(4-fluoro-5-methoxy-2-nitroanilino)methyl]-3-methylbutanoic acid?
2-[(4-fluoro-5-methoxy-2-nitroanilino)methyl]-3-methylbutanoic acid has a molecular weight of 300.29 g/mol, XLogP of 2.51, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluoro-5-methoxy-2-nitroanilino)methyl]-3-methylbutanoic acid is sourced from PubChem (CID 65226849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).