2-[2-(2-aminobutyl)-6-fluorophenoxy]propanoic acid

C13H18FNO3 — CID 112616003

IUPAC2-[2-(2-aminobutyl)-6-fluorophenoxy]propanoic acid
SMILESCCC(N)Cc1cccc(F)c1OC(C)C(=O)O
InChIInChI=1S/C13H18FNO3/c1-3-10(15)7-9-5-4-6-11(14)12(9)18-8(2)13(16)17/h4-6,8,10H,3,7,15H2,1-2H3,(H,16,17)
InChIKeyKTOYPXQGZPNPLZ-UHFFFAOYSA-N
MW255.29 g/mol
LogP1.96
Rot. Bonds6

About 2-[2-(2-aminobutyl)-6-fluorophenoxy]propanoic acid

2-[2-(2-aminobutyl)-6-fluorophenoxy]propanoic acid (PubChem CID 112616003) has the molecular formula C13H18FNO3 and a molecular weight of 255.29 g/mol. Its IUPAC name is 2-[2-(2-aminobutyl)-6-fluorophenoxy]propanoic acid.

Molecular Properties

Compound Name2-[2-(2-aminobutyl)-6-fluorophenoxy]propanoic acid
PubChem CID112616003
Molecular FormulaC13H18FNO3
Molecular Weight255.29 g/mol
Exact Mass255.13
IUPAC Name2-[2-(2-aminobutyl)-6-fluorophenoxy]propanoic acid
SMILESCCC(N)Cc1cccc(F)c1OC(C)C(=O)O
InChIInChI=1S/C13H18FNO3/c1-3-10(15)7-9-5-4-6-11(14)12(9)18-8(2)13(16)17/h4-6,8,10H,3,7,15H2,1-2H3,(H,16,17)
InChIKeyKTOYPXQGZPNPLZ-UHFFFAOYSA-N
XLogP1.96
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.29
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2-(2-aminobutyl)-6-fluorophenoxy]-2,2-dimethylpropanoic acid
CID 115958830
2-[2-(2-aminopropyl)-6-fluorophenoxy]-N-ethylpropanamide
CID 112615920
1-[3-fluoro-2-[(2-fluorophenyl)methoxy]phenyl]butan-2-amine
CID 115958788
2-[2-(2-aminobutyl)-6-chlorophenoxy]propanamide
CID 112615776
2-[2-(2-aminobutyl)-6-chlorophenoxy]-N-methylpropanamide
CID 112615730
ethyl 2-[2-fluoro-6-(hydroxymethyl)phenoxy]propanoate
CID 112613216
1-[3-fluoro-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]butan-2-amine
CID 115958815
1-[2-[(2-bromophenyl)methoxy]-3-fluorophenyl]butan-2-amine
CID 115958837
1-(2-but-3-ynoxy-3-fluorophenyl)butan-2-amine
CID 112615990
1-[3-fluoro-2-(2-propylsulfonylethoxy)phenyl]butan-2-amine
CID 106728472
2-[2-(2-aminobutyl)-6-methoxyphenoxy]-N-ethylpropanamide
CID 60908144
1-[2-[(2-fluorophenyl)methoxy]-3-methylphenyl]butan-2-amine
CID 115958198

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-aminobutyl)-6-fluorophenoxy]propanoic acid?
The IUPAC name of 2-[2-(2-aminobutyl)-6-fluorophenoxy]propanoic acid (CID 112616003) is 2-[2-(2-aminobutyl)-6-fluorophenoxy]propanoic acid.
What is the SMILES notation for 2-[2-(2-aminobutyl)-6-fluorophenoxy]propanoic acid?
The canonical SMILES for 2-[2-(2-aminobutyl)-6-fluorophenoxy]propanoic acid is CCC(N)Cc1cccc(F)c1OC(C)C(=O)O.
What is the InChIKey of 2-[2-(2-aminobutyl)-6-fluorophenoxy]propanoic acid?
The InChIKey is KTOYPXQGZPNPLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO3/c1-3-10(15)7-9-5-4-6-11(14)12(9)18-8(2)13(16)17/h4-6,8,10H,3,7,15H2,1-2H3,(H,16,17).
What are the key properties of 2-[2-(2-aminobutyl)-6-fluorophenoxy]propanoic acid?
2-[2-(2-aminobutyl)-6-fluorophenoxy]propanoic acid has a molecular weight of 255.29 g/mol, XLogP of 1.96, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-aminobutyl)-6-fluorophenoxy]propanoic acid is sourced from PubChem (CID 112616003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).