3-[2-(2-aminobutyl)-6-fluorophenoxy]-2,2-dimethylpropanoic acid

C15H22FNO3 — CID 115958830

IUPAC3-[2-(2-aminobutyl)-6-fluorophenoxy]-2,2-dimethylpropanoic acid
SMILESCCC(N)Cc1cccc(F)c1OCC(C)(C)C(=O)O
InChIInChI=1S/C15H22FNO3/c1-4-11(17)8-10-6-5-7-12(16)13(10)20-9-15(2,3)14(18)19/h5-7,11H,4,8-9,17H2,1-3H3,(H,18,19)
InChIKeyXZRHUKAFYILSCE-UHFFFAOYSA-N
MW283.34 g/mol
LogP2.60
Rot. Bonds7

About 3-[2-(2-aminobutyl)-6-fluorophenoxy]-2,2-dimethylpropanoic acid

3-[2-(2-aminobutyl)-6-fluorophenoxy]-2,2-dimethylpropanoic acid (PubChem CID 115958830) has the molecular formula C15H22FNO3 and a molecular weight of 283.34 g/mol. Its IUPAC name is 3-[2-(2-aminobutyl)-6-fluorophenoxy]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[2-(2-aminobutyl)-6-fluorophenoxy]-2,2-dimethylpropanoic acid
PubChem CID115958830
Molecular FormulaC15H22FNO3
Molecular Weight283.34 g/mol
Exact Mass283.16
IUPAC Name3-[2-(2-aminobutyl)-6-fluorophenoxy]-2,2-dimethylpropanoic acid
SMILESCCC(N)Cc1cccc(F)c1OCC(C)(C)C(=O)O
InChIInChI=1S/C15H22FNO3/c1-4-11(17)8-10-6-5-7-12(16)13(10)20-9-15(2,3)14(18)19/h5-7,11H,4,8-9,17H2,1-3H3,(H,18,19)
InChIKeyXZRHUKAFYILSCE-UHFFFAOYSA-N
XLogP2.60
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.34
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-(2-aminobutyl)-6-fluorophenoxy]propanoic acid
CID 112616003
1-[3-fluoro-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]butan-2-amine
CID 115958815
1-[3-fluoro-2-[(2-fluorophenyl)methoxy]phenyl]butan-2-amine
CID 115958788
methyl 3-[2-(2-aminobutyl)-6-bromophenoxy]-2,2-dimethylpropanoate
CID 79621529
3-[3-(2-aminobutyl)phenoxy]-2,2-dimethylpropanoic acid
CID 79621115
3-[2-fluoro-6-[(2-methoxyethylamino)methyl]phenoxy]-2,2-dimethylpropanoic acid
CID 115955466
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
1-[2-[(2-fluorophenyl)methoxy]-3-methylphenyl]butan-2-amine
CID 115958198
1-[3-fluoro-2-(oxan-4-ylmethoxy)phenyl]butan-2-amine
CID 115958778
1-[3-fluoro-2-[(1-methylpyrazol-4-yl)methoxy]phenyl]butan-2-amine
CID 115958849

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-aminobutyl)-6-fluorophenoxy]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[2-(2-aminobutyl)-6-fluorophenoxy]-2,2-dimethylpropanoic acid (CID 115958830) is 3-[2-(2-aminobutyl)-6-fluorophenoxy]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[2-(2-aminobutyl)-6-fluorophenoxy]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[2-(2-aminobutyl)-6-fluorophenoxy]-2,2-dimethylpropanoic acid is CCC(N)Cc1cccc(F)c1OCC(C)(C)C(=O)O.
What is the InChIKey of 3-[2-(2-aminobutyl)-6-fluorophenoxy]-2,2-dimethylpropanoic acid?
The InChIKey is XZRHUKAFYILSCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22FNO3/c1-4-11(17)8-10-6-5-7-12(16)13(10)20-9-15(2,3)14(18)19/h5-7,11H,4,8-9,17H2,1-3H3,(H,18,19).
What are the key properties of 3-[2-(2-aminobutyl)-6-fluorophenoxy]-2,2-dimethylpropanoic acid?
3-[2-(2-aminobutyl)-6-fluorophenoxy]-2,2-dimethylpropanoic acid has a molecular weight of 283.34 g/mol, XLogP of 2.60, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-aminobutyl)-6-fluorophenoxy]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 115958830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).