2-(5-fluoro-2-methylanilino)-3-methoxy-2-methylpropanoic acid

C12H16FNO3 — CID 115000557

IUPAC2-(5-fluoro-2-methylanilino)-3-methoxy-2-methylpropanoic acid
SMILESCOCC(C)(Nc1cc(F)ccc1C)C(=O)O
InChIInChI=1S/C12H16FNO3/c1-8-4-5-9(13)6-10(8)14-12(2,7-17-3)11(15)16/h4-6,14H,7H2,1-3H3,(H,15,16)
InChIKeyWFIFPUITWJCOSG-UHFFFAOYSA-N
MW241.26 g/mol
LogP2.04
Rot. Bonds5

About 2-(5-fluoro-2-methylanilino)-3-methoxy-2-methylpropanoic acid

2-(5-fluoro-2-methylanilino)-3-methoxy-2-methylpropanoic acid (PubChem CID 115000557) has the molecular formula C12H16FNO3 and a molecular weight of 241.26 g/mol. Its IUPAC name is 2-(5-fluoro-2-methylanilino)-3-methoxy-2-methylpropanoic acid.

Molecular Properties

Compound Name2-(5-fluoro-2-methylanilino)-3-methoxy-2-methylpropanoic acid
PubChem CID115000557
Molecular FormulaC12H16FNO3
Molecular Weight241.26 g/mol
Exact Mass241.11
IUPAC Name2-(5-fluoro-2-methylanilino)-3-methoxy-2-methylpropanoic acid
SMILESCOCC(C)(Nc1cc(F)ccc1C)C(=O)O
InChIInChI=1S/C12H16FNO3/c1-8-4-5-9(13)6-10(8)14-12(2,7-17-3)11(15)16/h4-6,14H,7H2,1-3H3,(H,15,16)
InChIKeyWFIFPUITWJCOSG-UHFFFAOYSA-N
XLogP2.04
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.26
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2,5-difluoroanilino)-3-methoxy-2-methylpropanoic acid
CID 114999997
2-(2,4-difluoroanilino)-3-methoxy-2-methylpropanoic acid
CID 114999999
2-(4-fluoro-2-methylanilino)-2-methylpropanoic acid
CID 82236348
N-(5-fluoro-2-methylphenyl)-2-[5-fluoro-2-(2,2,2-trifluoroethoxy)anilino]acetamide
CID 24656358
4-(5-fluoro-2-methylphenoxy)-2-methyl-2-(methylamino)butanoic acid
CID 102983965
N'-(5-fluoro-2-methylphenyl)-N-(2-methoxyethyl)oxamide
CID 47148013
tert-butyl N-[2-(5-fluoro-2-methylanilino)-2-oxoethyl]carbamate
CID 47451260
4-methoxy-2,4-dimethyl-2-(2-methylanilino)pentanoic acid
CID 60992455
4-(5-fluoro-2-methylanilino)-2-methylbutan-2-ol
CID 79359581
N-(5-fluoro-2-methylphenyl)-4-(methoxymethyl)benzamide
CID 8572955
2-[(4-fluoro-2-methylphenyl)methylamino]-2-methylpentanoic acid
CID 65055742
2-amino-N-(5-fluoro-2-methylphenyl)-2-methylbutanamide
CID 79796953

Frequently Asked Questions

What is the IUPAC name of 2-(5-fluoro-2-methylanilino)-3-methoxy-2-methylpropanoic acid?
The IUPAC name of 2-(5-fluoro-2-methylanilino)-3-methoxy-2-methylpropanoic acid (CID 115000557) is 2-(5-fluoro-2-methylanilino)-3-methoxy-2-methylpropanoic acid.
What is the SMILES notation for 2-(5-fluoro-2-methylanilino)-3-methoxy-2-methylpropanoic acid?
The canonical SMILES for 2-(5-fluoro-2-methylanilino)-3-methoxy-2-methylpropanoic acid is COCC(C)(Nc1cc(F)ccc1C)C(=O)O.
What is the InChIKey of 2-(5-fluoro-2-methylanilino)-3-methoxy-2-methylpropanoic acid?
The InChIKey is WFIFPUITWJCOSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO3/c1-8-4-5-9(13)6-10(8)14-12(2,7-17-3)11(15)16/h4-6,14H,7H2,1-3H3,(H,15,16).
What are the key properties of 2-(5-fluoro-2-methylanilino)-3-methoxy-2-methylpropanoic acid?
2-(5-fluoro-2-methylanilino)-3-methoxy-2-methylpropanoic acid has a molecular weight of 241.26 g/mol, XLogP of 2.04, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-fluoro-2-methylanilino)-3-methoxy-2-methylpropanoic acid is sourced from PubChem (CID 115000557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).