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

C11H14FNO3 — CID 105484472

IUPAC2-fluoro-3-(4-methoxyanilino)-2-methylpropanoic acid
SMILESCOc1ccc(NCC(C)(F)C(=O)O)cc1
InChIInChI=1S/C11H14FNO3/c1-11(12,10(14)15)7-13-8-3-5-9(16-2)6-4-8/h3-6,13H,7H2,1-2H3,(H,14,15)
InChIKeyCXKUQBYVDBXSDE-UHFFFAOYSA-N
MW227.24 g/mol
LogP1.92
Rot. Bonds5

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

2-fluoro-3-(4-methoxyanilino)-2-methylpropanoic acid (PubChem CID 105484472) has the molecular formula C11H14FNO3 and a molecular weight of 227.24 g/mol. Its IUPAC name is 2-fluoro-3-(4-methoxyanilino)-2-methylpropanoic acid.

Molecular Properties

Compound Name2-fluoro-3-(4-methoxyanilino)-2-methylpropanoic acid
PubChem CID105484472
Molecular FormulaC11H14FNO3
Molecular Weight227.24 g/mol
Exact Mass227.10
IUPAC Name2-fluoro-3-(4-methoxyanilino)-2-methylpropanoic acid
SMILESCOc1ccc(NCC(C)(F)C(=O)O)cc1
InChIInChI=1S/C11H14FNO3/c1-11(12,10(14)15)7-13-8-3-5-9(16-2)6-4-8/h3-6,13H,7H2,1-2H3,(H,14,15)
InChIKeyCXKUQBYVDBXSDE-UHFFFAOYSA-N
XLogP1.92
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.24
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

4-methoxy-N-(2,2,2-trifluoroethyl)aniline
CID 28585897
ethyl 2,2-difluoro-3-(4-methoxyanilino)propanoate
CID 12981865
2-(4-methoxyanilino)-1,1-diphenylethanol
CID 101160453
1-ethyl-2-(4-methoxyphenyl)-1-methylhydrazine;2,2,2-trifluoroacetic acid
CID 173146876
4-[2-(4-methoxyphenyl)ethylamino]benzoic acid
CID 62231026
2-fluoro-3-hydroxy-2-(4-methoxyphenyl)propanoic acid
CID 178069043
tert-butyl N-[2-(4-methoxyanilino)ethyl]carbamate
CID 112689424
6-methoxy-N-(2,2,2-trifluoroethyl)naphthalen-2-amine
CID 115257711
3-(4-methoxyanilino)-N-propylpropanamide
CID 109011414
N-[2-(4-methoxyanilino)ethyl]propanamide
CID 12709131
2-hydroxy-2-methyl-3-(4-propan-2-yloxyanilino)propanoic acid
CID 104643867
2,2-difluoro-3-hydroxy-N-(4-methoxyphenyl)propanamide
CID 139665561

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-(4-methoxyanilino)-2-methylpropanoic acid?
The IUPAC name of 2-fluoro-3-(4-methoxyanilino)-2-methylpropanoic acid (CID 105484472) is 2-fluoro-3-(4-methoxyanilino)-2-methylpropanoic acid.
What is the SMILES notation for 2-fluoro-3-(4-methoxyanilino)-2-methylpropanoic acid?
The canonical SMILES for 2-fluoro-3-(4-methoxyanilino)-2-methylpropanoic acid is COc1ccc(NCC(C)(F)C(=O)O)cc1.
What is the InChIKey of 2-fluoro-3-(4-methoxyanilino)-2-methylpropanoic acid?
The InChIKey is CXKUQBYVDBXSDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14FNO3/c1-11(12,10(14)15)7-13-8-3-5-9(16-2)6-4-8/h3-6,13H,7H2,1-2H3,(H,14,15).
What are the key properties of 2-fluoro-3-(4-methoxyanilino)-2-methylpropanoic acid?
2-fluoro-3-(4-methoxyanilino)-2-methylpropanoic acid has a molecular weight of 227.24 g/mol, XLogP of 1.92, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-(4-methoxyanilino)-2-methylpropanoic acid is sourced from PubChem (CID 105484472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).