methyl 3-[5-fluoro-2-[1-(methylamino)ethyl]phenoxy]-2,2-dimethylpropanoate

C15H22FNO3 — CID 79629302

IUPACmethyl 3-[5-fluoro-2-[1-(methylamino)ethyl]phenoxy]-2,2-dimethylpropanoate
SMILESCNC(C)c1ccc(F)cc1OCC(C)(C)C(=O)OC
InChIInChI=1S/C15H22FNO3/c1-10(17-4)12-7-6-11(16)8-13(12)20-9-15(2,3)14(18)19-5/h6-8,10,17H,9H2,1-5H3
InChIKeyIGGJEPWUPJDUFC-UHFFFAOYSA-N
MW283.34 g/mol
LogP2.68
Rot. Bonds6

About methyl 3-[5-fluoro-2-[1-(methylamino)ethyl]phenoxy]-2,2-dimethylpropanoate

methyl 3-[5-fluoro-2-[1-(methylamino)ethyl]phenoxy]-2,2-dimethylpropanoate (PubChem CID 79629302) has the molecular formula C15H22FNO3 and a molecular weight of 283.34 g/mol. Its IUPAC name is methyl 3-[5-fluoro-2-[1-(methylamino)ethyl]phenoxy]-2,2-dimethylpropanoate.

Molecular Properties

Compound Namemethyl 3-[5-fluoro-2-[1-(methylamino)ethyl]phenoxy]-2,2-dimethylpropanoate
PubChem CID79629302
Molecular FormulaC15H22FNO3
Molecular Weight283.34 g/mol
Exact Mass283.16
IUPAC Namemethyl 3-[5-fluoro-2-[1-(methylamino)ethyl]phenoxy]-2,2-dimethylpropanoate
SMILESCNC(C)c1ccc(F)cc1OCC(C)(C)C(=O)OC
InChIInChI=1S/C15H22FNO3/c1-10(17-4)12-7-6-11(16)8-13(12)20-9-15(2,3)14(18)19-5/h6-8,10,17H,9H2,1-5H3
InChIKeyIGGJEPWUPJDUFC-UHFFFAOYSA-N
XLogP2.68
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.34
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[3-fluoro-4-[1-(methylamino)ethyl]phenoxy]-2,2-dimethylpropanoate
CID 107716503
2,2-dimethyl-3-[5-methyl-2-[1-(methylamino)ethyl]phenoxy]propanoic acid
CID 79630191
N-carbamoyl-2-[5-fluoro-2-[1-(methylamino)ethyl]phenoxy]acetamide
CID 63064124
methyl 3-(2-chloro-4-fluorophenoxy)-2,2-dimethylpropanoate
CID 79622181
N-cyclopropyl-2-[5-fluoro-2-[1-(methylamino)ethyl]phenoxy]acetamide
CID 63066020
3-[2-(1-aminoethyl)-5-fluorophenoxy]-2,2-dimethylpropanoic acid
CID 79629205
1-[2-(2,2-difluoroethoxy)-4-fluorophenyl]-N-methylethanamine
CID 63065355
methyl 2-[2-[1-(ethylamino)ethyl]-5-fluorophenoxy]acetate
CID 63066050
1-(4-fluoro-2-nonoxyphenyl)-N-methylethanamine
CID 63485682
1-[4-fluoro-2-[(2-methoxyphenyl)methoxy]phenyl]-N-methylethanamine
CID 63064797
1-[4-fluoro-2-(2-methylpentoxy)phenyl]-N-methylethanamine
CID 55147255
3-[3-fluoro-4-[1-(methylamino)ethyl]phenoxy]-2,2-dimethylpropanoic acid
CID 107716703

Frequently Asked Questions

What is the IUPAC name of methyl 3-[5-fluoro-2-[1-(methylamino)ethyl]phenoxy]-2,2-dimethylpropanoate?
The IUPAC name of methyl 3-[5-fluoro-2-[1-(methylamino)ethyl]phenoxy]-2,2-dimethylpropanoate (CID 79629302) is methyl 3-[5-fluoro-2-[1-(methylamino)ethyl]phenoxy]-2,2-dimethylpropanoate.
What is the SMILES notation for methyl 3-[5-fluoro-2-[1-(methylamino)ethyl]phenoxy]-2,2-dimethylpropanoate?
The canonical SMILES for methyl 3-[5-fluoro-2-[1-(methylamino)ethyl]phenoxy]-2,2-dimethylpropanoate is CNC(C)c1ccc(F)cc1OCC(C)(C)C(=O)OC.
What is the InChIKey of methyl 3-[5-fluoro-2-[1-(methylamino)ethyl]phenoxy]-2,2-dimethylpropanoate?
The InChIKey is IGGJEPWUPJDUFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22FNO3/c1-10(17-4)12-7-6-11(16)8-13(12)20-9-15(2,3)14(18)19-5/h6-8,10,17H,9H2,1-5H3.
What are the key properties of methyl 3-[5-fluoro-2-[1-(methylamino)ethyl]phenoxy]-2,2-dimethylpropanoate?
methyl 3-[5-fluoro-2-[1-(methylamino)ethyl]phenoxy]-2,2-dimethylpropanoate has a molecular weight of 283.34 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[5-fluoro-2-[1-(methylamino)ethyl]phenoxy]-2,2-dimethylpropanoate is sourced from PubChem (CID 79629302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).