2-(4-fluoro-N-methylanilino)-3-methoxy-2-methylpropanoic acid

C12H16FNO3 — CID 115000082

IUPAC2-(4-fluoro-N-methylanilino)-3-methoxy-2-methylpropanoic acid
SMILESCOCC(C)(C(=O)O)N(C)c1ccc(F)cc1
InChIInChI=1S/C12H16FNO3/c1-12(8-17-3,11(15)16)14(2)10-6-4-9(13)5-7-10/h4-7H,8H2,1-3H3,(H,15,16)
InChIKeyJQYMBONCNNADQQ-UHFFFAOYSA-N
MW241.26 g/mol
LogP1.75
Rot. Bonds5

About 2-(4-fluoro-N-methylanilino)-3-methoxy-2-methylpropanoic acid

2-(4-fluoro-N-methylanilino)-3-methoxy-2-methylpropanoic acid (PubChem CID 115000082) has the molecular formula C12H16FNO3 and a molecular weight of 241.26 g/mol. Its IUPAC name is 2-(4-fluoro-N-methylanilino)-3-methoxy-2-methylpropanoic acid.

Molecular Properties

Compound Name2-(4-fluoro-N-methylanilino)-3-methoxy-2-methylpropanoic acid
PubChem CID115000082
Molecular FormulaC12H16FNO3
Molecular Weight241.26 g/mol
Exact Mass241.11
IUPAC Name2-(4-fluoro-N-methylanilino)-3-methoxy-2-methylpropanoic acid
SMILESCOCC(C)(C(=O)O)N(C)c1ccc(F)cc1
InChIInChI=1S/C12H16FNO3/c1-12(8-17-3,11(15)16)14(2)10-6-4-9(13)5-7-10/h4-7H,8H2,1-3H3,(H,15,16)
InChIKeyJQYMBONCNNADQQ-UHFFFAOYSA-N
XLogP1.75
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.26
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluoro-N-methylanilino)-3-methoxy-2-methylpropanoic acid?
The IUPAC name of 2-(4-fluoro-N-methylanilino)-3-methoxy-2-methylpropanoic acid (CID 115000082) is 2-(4-fluoro-N-methylanilino)-3-methoxy-2-methylpropanoic acid.
What is the SMILES notation for 2-(4-fluoro-N-methylanilino)-3-methoxy-2-methylpropanoic acid?
The canonical SMILES for 2-(4-fluoro-N-methylanilino)-3-methoxy-2-methylpropanoic acid is COCC(C)(C(=O)O)N(C)c1ccc(F)cc1.
What is the InChIKey of 2-(4-fluoro-N-methylanilino)-3-methoxy-2-methylpropanoic acid?
The InChIKey is JQYMBONCNNADQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO3/c1-12(8-17-3,11(15)16)14(2)10-6-4-9(13)5-7-10/h4-7H,8H2,1-3H3,(H,15,16).
What are the key properties of 2-(4-fluoro-N-methylanilino)-3-methoxy-2-methylpropanoic acid?
2-(4-fluoro-N-methylanilino)-3-methoxy-2-methylpropanoic acid has a molecular weight of 241.26 g/mol, XLogP of 1.75, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluoro-N-methylanilino)-3-methoxy-2-methylpropanoic acid is sourced from PubChem (CID 115000082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).