4-amino-4-[4-fluoro-2-(methoxymethyl)phenyl]butanoic acid

C12H16FNO3 — CID 117354915

IUPAC4-amino-4-[4-fluoro-2-(methoxymethyl)phenyl]butanoic acid
SMILESCOCc1cc(F)ccc1C(N)CCC(=O)O
InChIInChI=1S/C12H16FNO3/c1-17-7-8-6-9(13)2-3-10(8)11(14)4-5-12(15)16/h2-3,6,11H,4-5,7,14H2,1H3,(H,15,16)
InChIKeyZJKXOEUBGJILRG-UHFFFAOYSA-N
MW241.26 g/mol
LogP1.84
Rot. Bonds6

About 4-amino-4-[4-fluoro-2-(methoxymethyl)phenyl]butanoic acid

4-amino-4-[4-fluoro-2-(methoxymethyl)phenyl]butanoic acid (PubChem CID 117354915) has the molecular formula C12H16FNO3 and a molecular weight of 241.26 g/mol. Its IUPAC name is 4-amino-4-[4-fluoro-2-(methoxymethyl)phenyl]butanoic acid.

Molecular Properties

Compound Name4-amino-4-[4-fluoro-2-(methoxymethyl)phenyl]butanoic acid
PubChem CID117354915
Molecular FormulaC12H16FNO3
Molecular Weight241.26 g/mol
Exact Mass241.11
IUPAC Name4-amino-4-[4-fluoro-2-(methoxymethyl)phenyl]butanoic acid
SMILESCOCc1cc(F)ccc1C(N)CCC(=O)O
InChIInChI=1S/C12H16FNO3/c1-17-7-8-6-9(13)2-3-10(8)11(14)4-5-12(15)16/h2-3,6,11H,4-5,7,14H2,1H3,(H,15,16)
InChIKeyZJKXOEUBGJILRG-UHFFFAOYSA-N
XLogP1.84
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.26
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-amino-4-[4-fluoro-2-(methoxymethyl)phenyl]butanoic acid?
The IUPAC name of 4-amino-4-[4-fluoro-2-(methoxymethyl)phenyl]butanoic acid (CID 117354915) is 4-amino-4-[4-fluoro-2-(methoxymethyl)phenyl]butanoic acid.
What is the SMILES notation for 4-amino-4-[4-fluoro-2-(methoxymethyl)phenyl]butanoic acid?
The canonical SMILES for 4-amino-4-[4-fluoro-2-(methoxymethyl)phenyl]butanoic acid is COCc1cc(F)ccc1C(N)CCC(=O)O.
What is the InChIKey of 4-amino-4-[4-fluoro-2-(methoxymethyl)phenyl]butanoic acid?
The InChIKey is ZJKXOEUBGJILRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO3/c1-17-7-8-6-9(13)2-3-10(8)11(14)4-5-12(15)16/h2-3,6,11H,4-5,7,14H2,1H3,(H,15,16).
What are the key properties of 4-amino-4-[4-fluoro-2-(methoxymethyl)phenyl]butanoic acid?
4-amino-4-[4-fluoro-2-(methoxymethyl)phenyl]butanoic acid has a molecular weight of 241.26 g/mol, XLogP of 1.84, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4-[4-fluoro-2-(methoxymethyl)phenyl]butanoic acid is sourced from PubChem (CID 117354915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).