2-(2,5-difluoroanilino)-3-methoxy-2-methylpropanoic acid

C11H13F2NO3 — CID 114999997

IUPAC2-(2,5-difluoroanilino)-3-methoxy-2-methylpropanoic acid
SMILESCOCC(C)(Nc1cc(F)ccc1F)C(=O)O
InChIInChI=1S/C11H13F2NO3/c1-11(6-17-2,10(15)16)14-9-5-7(12)3-4-8(9)13/h3-5,14H,6H2,1-2H3,(H,15,16)
InChIKeyCCUDFBRSQDPRGU-UHFFFAOYSA-N
MW245.22 g/mol
LogP1.87
Rot. Bonds5

About 2-(2,5-difluoroanilino)-3-methoxy-2-methylpropanoic acid

2-(2,5-difluoroanilino)-3-methoxy-2-methylpropanoic acid (PubChem CID 114999997) has the molecular formula C11H13F2NO3 and a molecular weight of 245.22 g/mol. Its IUPAC name is 2-(2,5-difluoroanilino)-3-methoxy-2-methylpropanoic acid.

Molecular Properties

Compound Name2-(2,5-difluoroanilino)-3-methoxy-2-methylpropanoic acid
PubChem CID114999997
Molecular FormulaC11H13F2NO3
Molecular Weight245.22 g/mol
Exact Mass245.09
IUPAC Name2-(2,5-difluoroanilino)-3-methoxy-2-methylpropanoic acid
SMILESCOCC(C)(Nc1cc(F)ccc1F)C(=O)O
InChIInChI=1S/C11H13F2NO3/c1-11(6-17-2,10(15)16)14-9-5-7(12)3-4-8(9)13/h3-5,14H,6H2,1-2H3,(H,15,16)
InChIKeyCCUDFBRSQDPRGU-UHFFFAOYSA-N
XLogP1.87
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.22
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2,5-difluoroanilino)-3-methoxy-2-methylpropanoic acid?
The IUPAC name of 2-(2,5-difluoroanilino)-3-methoxy-2-methylpropanoic acid (CID 114999997) is 2-(2,5-difluoroanilino)-3-methoxy-2-methylpropanoic acid.
What is the SMILES notation for 2-(2,5-difluoroanilino)-3-methoxy-2-methylpropanoic acid?
The canonical SMILES for 2-(2,5-difluoroanilino)-3-methoxy-2-methylpropanoic acid is COCC(C)(Nc1cc(F)ccc1F)C(=O)O.
What is the InChIKey of 2-(2,5-difluoroanilino)-3-methoxy-2-methylpropanoic acid?
The InChIKey is CCUDFBRSQDPRGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F2NO3/c1-11(6-17-2,10(15)16)14-9-5-7(12)3-4-8(9)13/h3-5,14H,6H2,1-2H3,(H,15,16).
What are the key properties of 2-(2,5-difluoroanilino)-3-methoxy-2-methylpropanoic acid?
2-(2,5-difluoroanilino)-3-methoxy-2-methylpropanoic acid has a molecular weight of 245.22 g/mol, XLogP of 1.87, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-difluoroanilino)-3-methoxy-2-methylpropanoic acid is sourced from PubChem (CID 114999997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).