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

C12H15FN2O5 — CID 107260046

IUPAC4-(2-fluoro-5-methoxy-4-nitroanilino)-3-methylbutanoic acid
SMILESCOc1cc(NCC(C)CC(=O)O)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C12H15FN2O5/c1-7(3-12(16)17)6-14-9-5-11(20-2)10(15(18)19)4-8(9)13/h4-5,7,14H,3,6H2,1-2H3,(H,16,17)
InChIKeyAKAHERYKWKVIFB-UHFFFAOYSA-N
MW286.26 g/mol
LogP2.27
Rot. Bonds7

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

4-(2-fluoro-5-methoxy-4-nitroanilino)-3-methylbutanoic acid (PubChem CID 107260046) has the molecular formula C12H15FN2O5 and a molecular weight of 286.26 g/mol. Its IUPAC name is 4-(2-fluoro-5-methoxy-4-nitroanilino)-3-methylbutanoic acid.

Molecular Properties

Compound Name4-(2-fluoro-5-methoxy-4-nitroanilino)-3-methylbutanoic acid
PubChem CID107260046
Molecular FormulaC12H15FN2O5
Molecular Weight286.26 g/mol
Exact Mass286.10
IUPAC Name4-(2-fluoro-5-methoxy-4-nitroanilino)-3-methylbutanoic acid
SMILESCOc1cc(NCC(C)CC(=O)O)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C12H15FN2O5/c1-7(3-12(16)17)6-14-9-5-11(20-2)10(15(18)19)4-8(9)13/h4-5,7,14H,3,6H2,1-2H3,(H,16,17)
InChIKeyAKAHERYKWKVIFB-UHFFFAOYSA-N
XLogP2.27
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.26
LogP ≤ 52.27
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

1-N-(2-fluoro-5-methoxy-4-nitrophenyl)-2-N,2-N-dimethylpropane-1,2-diamine
CID 102809457
1-(2-fluoro-5-methoxy-4-nitroanilino)-3-methoxypropan-2-ol
CID 103867519
4-(2-fluoro-5-methoxy-4-nitroanilino)pentanoic acid
CID 107260020
5-(2-fluoro-5-methoxy-4-nitroanilino)pentan-2-ol
CID 107269258
2-[(4-fluoro-5-methoxy-2-nitroanilino)methyl]-3-methylbutanoic acid
CID 65226849
2-fluoro-5-methoxy-N-(3-methylpentan-2-yl)-4-nitroaniline
CID 103883397
N-ethyl-2-(2-fluoro-5-methoxy-4-nitroanilino)acetamide
CID 86802918
6-(2-fluoro-5-methoxy-4-nitroanilino)hexan-1-ol
CID 103918152
N-ethyl-2-(2-fluoro-5-methoxy-4-nitroanilino)-N-methylacetamide
CID 104925827
tert-butyl N-[2-(2-fluoro-5-methoxy-4-nitroanilino)ethyl]carbamate
CID 103883319
ethyl 3-(2-fluoro-5-methoxy-4-nitroanilino)propanoate
CID 107260005
2-fluoro-5-methoxy-N-(3-methoxypropyl)-4-nitroaniline
CID 103867385

Frequently Asked Questions

What is the IUPAC name of 4-(2-fluoro-5-methoxy-4-nitroanilino)-3-methylbutanoic acid?
The IUPAC name of 4-(2-fluoro-5-methoxy-4-nitroanilino)-3-methylbutanoic acid (CID 107260046) is 4-(2-fluoro-5-methoxy-4-nitroanilino)-3-methylbutanoic acid.
What is the SMILES notation for 4-(2-fluoro-5-methoxy-4-nitroanilino)-3-methylbutanoic acid?
The canonical SMILES for 4-(2-fluoro-5-methoxy-4-nitroanilino)-3-methylbutanoic acid is COc1cc(NCC(C)CC(=O)O)c(F)cc1[N+](=O)[O-].
What is the InChIKey of 4-(2-fluoro-5-methoxy-4-nitroanilino)-3-methylbutanoic acid?
The InChIKey is AKAHERYKWKVIFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O5/c1-7(3-12(16)17)6-14-9-5-11(20-2)10(15(18)19)4-8(9)13/h4-5,7,14H,3,6H2,1-2H3,(H,16,17).
What are the key properties of 4-(2-fluoro-5-methoxy-4-nitroanilino)-3-methylbutanoic acid?
4-(2-fluoro-5-methoxy-4-nitroanilino)-3-methylbutanoic acid has a molecular weight of 286.26 g/mol, XLogP of 2.27, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluoro-5-methoxy-4-nitroanilino)-3-methylbutanoic acid is sourced from PubChem (CID 107260046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).