ethyl 2-[2,6-difluoro-4-(methylaminomethyl)phenoxy]propanoate

C13H17F2NO3 — CID 79892083

IUPACethyl 2-[2,6-difluoro-4-(methylaminomethyl)phenoxy]propanoate
SMILESCCOC(=O)C(C)Oc1c(F)cc(CNC)cc1F
InChIInChI=1S/C13H17F2NO3/c1-4-18-13(17)8(2)19-12-10(14)5-9(7-16-3)6-11(12)15/h5-6,8,16H,4,7H2,1-3H3
InChIKeyAGHVIJWPHYWZAK-UHFFFAOYSA-N
MW273.28 g/mol
LogP2.01
Rot. Bonds6

About ethyl 2-[2,6-difluoro-4-(methylaminomethyl)phenoxy]propanoate

ethyl 2-[2,6-difluoro-4-(methylaminomethyl)phenoxy]propanoate (PubChem CID 79892083) has the molecular formula C13H17F2NO3 and a molecular weight of 273.28 g/mol. Its IUPAC name is ethyl 2-[2,6-difluoro-4-(methylaminomethyl)phenoxy]propanoate.

Molecular Properties

Compound Nameethyl 2-[2,6-difluoro-4-(methylaminomethyl)phenoxy]propanoate
PubChem CID79892083
Molecular FormulaC13H17F2NO3
Molecular Weight273.28 g/mol
Exact Mass273.12
IUPAC Nameethyl 2-[2,6-difluoro-4-(methylaminomethyl)phenoxy]propanoate
SMILESCCOC(=O)C(C)Oc1c(F)cc(CNC)cc1F
InChIInChI=1S/C13H17F2NO3/c1-4-18-13(17)8(2)19-12-10(14)5-9(7-16-3)6-11(12)15/h5-6,8,16H,4,7H2,1-3H3
InChIKeyAGHVIJWPHYWZAK-UHFFFAOYSA-N
XLogP2.01
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.28
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(ethylaminomethyl)-2,6-difluorophenoxy]propanamide
CID 79891642
methyl 2-[2,6-difluoro-4-(hydroxymethyl)phenoxy]propanoate
CID 79888346
N-carbamoyl-2-[4-(ethylaminomethyl)-2,6-difluorophenoxy]propanamide
CID 79882227
2-[4-(aminomethyl)-2,6-difluorophenoxy]propanamide
CID 79886751
2-[2,6-difluoro-4-[(2-methylpropylamino)methyl]phenoxy]-N-methylpropanamide
CID 79883879
2-[4-(2-aminopropyl)-2,6-difluorophenoxy]-N-methylpropanamide
CID 79887608
N-cyclopropyl-2-[4-(ethylaminomethyl)-2,6-difluorophenoxy]propanamide
CID 79882235
N-[(3,5-difluoro-4-propan-2-yloxyphenyl)methyl]ethanamine
CID 79892242
N-carbamoyl-2-[2,6-dibromo-4-(methylaminomethyl)phenoxy]propanamide
CID 107741741
methyl 2-(4-bromo-2,6-difluorophenoxy)propanoate
CID 175054822
ethyl 2-fluoro-2-(2,3,5,6-tetrafluorophenoxy)acetate
CID 103288804
methyl (2R)-2-(4-bromo-2,6-difluorophenoxy)propanoate
CID 131748200

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2,6-difluoro-4-(methylaminomethyl)phenoxy]propanoate?
The IUPAC name of ethyl 2-[2,6-difluoro-4-(methylaminomethyl)phenoxy]propanoate (CID 79892083) is ethyl 2-[2,6-difluoro-4-(methylaminomethyl)phenoxy]propanoate.
What is the SMILES notation for ethyl 2-[2,6-difluoro-4-(methylaminomethyl)phenoxy]propanoate?
The canonical SMILES for ethyl 2-[2,6-difluoro-4-(methylaminomethyl)phenoxy]propanoate is CCOC(=O)C(C)Oc1c(F)cc(CNC)cc1F.
What is the InChIKey of ethyl 2-[2,6-difluoro-4-(methylaminomethyl)phenoxy]propanoate?
The InChIKey is AGHVIJWPHYWZAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2NO3/c1-4-18-13(17)8(2)19-12-10(14)5-9(7-16-3)6-11(12)15/h5-6,8,16H,4,7H2,1-3H3.
What are the key properties of ethyl 2-[2,6-difluoro-4-(methylaminomethyl)phenoxy]propanoate?
ethyl 2-[2,6-difluoro-4-(methylaminomethyl)phenoxy]propanoate has a molecular weight of 273.28 g/mol, XLogP of 2.01, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2,6-difluoro-4-(methylaminomethyl)phenoxy]propanoate is sourced from PubChem (CID 79892083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).