4-amino-4-[2,3-difluoro-5-(methoxymethyl)phenyl]butanoic acid

C12H15F2NO3 — CID 117401228

IUPAC4-amino-4-[2,3-difluoro-5-(methoxymethyl)phenyl]butanoic acid
SMILESCOCc1cc(F)c(F)c(C(N)CCC(=O)O)c1
InChIInChI=1S/C12H15F2NO3/c1-18-6-7-4-8(12(14)9(13)5-7)10(15)2-3-11(16)17/h4-5,10H,2-3,6,15H2,1H3,(H,16,17)
InChIKeyIIIQOFVFEZLSCE-UHFFFAOYSA-N
MW259.25 g/mol
LogP1.98
Rot. Bonds6

About 4-amino-4-[2,3-difluoro-5-(methoxymethyl)phenyl]butanoic acid

4-amino-4-[2,3-difluoro-5-(methoxymethyl)phenyl]butanoic acid (PubChem CID 117401228) has the molecular formula C12H15F2NO3 and a molecular weight of 259.25 g/mol. Its IUPAC name is 4-amino-4-[2,3-difluoro-5-(methoxymethyl)phenyl]butanoic acid.

Molecular Properties

Compound Name4-amino-4-[2,3-difluoro-5-(methoxymethyl)phenyl]butanoic acid
PubChem CID117401228
Molecular FormulaC12H15F2NO3
Molecular Weight259.25 g/mol
Exact Mass259.10
IUPAC Name4-amino-4-[2,3-difluoro-5-(methoxymethyl)phenyl]butanoic acid
SMILESCOCc1cc(F)c(F)c(C(N)CCC(=O)O)c1
InChIInChI=1S/C12H15F2NO3/c1-18-6-7-4-8(12(14)9(13)5-7)10(15)2-3-11(16)17/h4-5,10H,2-3,6,15H2,1H3,(H,16,17)
InChIKeyIIIQOFVFEZLSCE-UHFFFAOYSA-N
XLogP1.98
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.25
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-amino-4-[2,3-difluoro-5-(methoxymethyl)phenyl]butanoic acid?
The IUPAC name of 4-amino-4-[2,3-difluoro-5-(methoxymethyl)phenyl]butanoic acid (CID 117401228) is 4-amino-4-[2,3-difluoro-5-(methoxymethyl)phenyl]butanoic acid.
What is the SMILES notation for 4-amino-4-[2,3-difluoro-5-(methoxymethyl)phenyl]butanoic acid?
The canonical SMILES for 4-amino-4-[2,3-difluoro-5-(methoxymethyl)phenyl]butanoic acid is COCc1cc(F)c(F)c(C(N)CCC(=O)O)c1.
What is the InChIKey of 4-amino-4-[2,3-difluoro-5-(methoxymethyl)phenyl]butanoic acid?
The InChIKey is IIIQOFVFEZLSCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2NO3/c1-18-6-7-4-8(12(14)9(13)5-7)10(15)2-3-11(16)17/h4-5,10H,2-3,6,15H2,1H3,(H,16,17).
What are the key properties of 4-amino-4-[2,3-difluoro-5-(methoxymethyl)phenyl]butanoic acid?
4-amino-4-[2,3-difluoro-5-(methoxymethyl)phenyl]butanoic acid has a molecular weight of 259.25 g/mol, XLogP of 1.98, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4-[2,3-difluoro-5-(methoxymethyl)phenyl]butanoic acid is sourced from PubChem (CID 117401228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).