3-[3-fluoro-4-[1-(methylamino)ethyl]phenoxy]-2,2-dimethylpropanoic acid

C14H20FNO3 — CID 107716703

IUPAC3-[3-fluoro-4-[1-(methylamino)ethyl]phenoxy]-2,2-dimethylpropanoic acid
SMILESCNC(C)c1ccc(OCC(C)(C)C(=O)O)cc1F
InChIInChI=1S/C14H20FNO3/c1-9(16-4)11-6-5-10(7-12(11)15)19-8-14(2,3)13(17)18/h5-7,9,16H,8H2,1-4H3,(H,17,18)
InChIKeyXFCDFDJYXURCRO-UHFFFAOYSA-N
MW269.32 g/mol
LogP2.60
Rot. Bonds6

About 3-[3-fluoro-4-[1-(methylamino)ethyl]phenoxy]-2,2-dimethylpropanoic acid

3-[3-fluoro-4-[1-(methylamino)ethyl]phenoxy]-2,2-dimethylpropanoic acid (PubChem CID 107716703) has the molecular formula C14H20FNO3 and a molecular weight of 269.32 g/mol. Its IUPAC name is 3-[3-fluoro-4-[1-(methylamino)ethyl]phenoxy]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[3-fluoro-4-[1-(methylamino)ethyl]phenoxy]-2,2-dimethylpropanoic acid
PubChem CID107716703
Molecular FormulaC14H20FNO3
Molecular Weight269.32 g/mol
Exact Mass269.14
IUPAC Name3-[3-fluoro-4-[1-(methylamino)ethyl]phenoxy]-2,2-dimethylpropanoic acid
SMILESCNC(C)c1ccc(OCC(C)(C)C(=O)O)cc1F
InChIInChI=1S/C14H20FNO3/c1-9(16-4)11-6-5-10(7-12(11)15)19-8-14(2,3)13(17)18/h5-7,9,16H,8H2,1-4H3,(H,17,18)
InChIKeyXFCDFDJYXURCRO-UHFFFAOYSA-N
XLogP2.60
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-[3-fluoro-4-[1-(methylamino)ethyl]phenoxy]-2,2-dimethylpropanoate
CID 107716503
2-[3-fluoro-4-[1-(methylamino)ethyl]phenoxy]-N-methylacetamide
CID 107716600
3-(3-fluoro-4-methylphenoxy)-2,2-dimethylpropanoic acid
CID 107168426
3-[3-fluoro-4-[1-(methylamino)ethyl]phenoxy]-2-methylpropanamide
CID 107716852
2,2-dimethyl-3-[5-methyl-2-[1-(methylamino)ethyl]phenoxy]propanoic acid
CID 79630191
N-butan-2-yl-2-[3-fluoro-4-[1-(methylamino)ethyl]phenoxy]acetamide
CID 107716470
3-[3-fluoro-4-[1-(methylamino)ethyl]phenoxy]butan-2-ol
CID 107716497
1-[2-fluoro-4-(4-methoxybutoxy)phenyl]-N-methylethanamine
CID 107716952
1-[2-fluoro-4-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]-N-methylethanamine
CID 107716449
1-[3-fluoro-4-[1-(propylamino)ethyl]phenoxy]-2-methylpropan-2-ol
CID 107717911
1-(2-fluoro-4-pentan-2-yloxyphenyl)-N-methylethanamine
CID 107891171
1-[4-[1-(ethylamino)ethyl]-3-fluorophenoxy]-2,3-dimethylbutan-2-ol
CID 107717321

Frequently Asked Questions

What is the IUPAC name of 3-[3-fluoro-4-[1-(methylamino)ethyl]phenoxy]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[3-fluoro-4-[1-(methylamino)ethyl]phenoxy]-2,2-dimethylpropanoic acid (CID 107716703) is 3-[3-fluoro-4-[1-(methylamino)ethyl]phenoxy]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[3-fluoro-4-[1-(methylamino)ethyl]phenoxy]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[3-fluoro-4-[1-(methylamino)ethyl]phenoxy]-2,2-dimethylpropanoic acid is CNC(C)c1ccc(OCC(C)(C)C(=O)O)cc1F.
What is the InChIKey of 3-[3-fluoro-4-[1-(methylamino)ethyl]phenoxy]-2,2-dimethylpropanoic acid?
The InChIKey is XFCDFDJYXURCRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FNO3/c1-9(16-4)11-6-5-10(7-12(11)15)19-8-14(2,3)13(17)18/h5-7,9,16H,8H2,1-4H3,(H,17,18).
What are the key properties of 3-[3-fluoro-4-[1-(methylamino)ethyl]phenoxy]-2,2-dimethylpropanoic acid?
3-[3-fluoro-4-[1-(methylamino)ethyl]phenoxy]-2,2-dimethylpropanoic acid has a molecular weight of 269.32 g/mol, XLogP of 2.60, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-fluoro-4-[1-(methylamino)ethyl]phenoxy]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 107716703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).