3-(2,6-difluorophenoxy)-2-methyl-2-(propylamino)propanoic acid

C13H17F2NO3 — CID 81269915

IUPAC3-(2,6-difluorophenoxy)-2-methyl-2-(propylamino)propanoic acid
SMILESCCCNC(C)(COc1c(F)cccc1F)C(=O)O
InChIInChI=1S/C13H17F2NO3/c1-3-7-16-13(2,12(17)18)8-19-11-9(14)5-4-6-10(11)15/h4-6,16H,3,7-8H2,1-2H3,(H,17,18)
InChIKeyHVTHLPLDPCGTGV-UHFFFAOYSA-N
MW273.28 g/mol
LogP2.19
Rot. Bonds7

About 3-(2,6-difluorophenoxy)-2-methyl-2-(propylamino)propanoic acid

3-(2,6-difluorophenoxy)-2-methyl-2-(propylamino)propanoic acid (PubChem CID 81269915) has the molecular formula C13H17F2NO3 and a molecular weight of 273.28 g/mol. Its IUPAC name is 3-(2,6-difluorophenoxy)-2-methyl-2-(propylamino)propanoic acid.

Molecular Properties

Compound Name3-(2,6-difluorophenoxy)-2-methyl-2-(propylamino)propanoic acid
PubChem CID81269915
Molecular FormulaC13H17F2NO3
Molecular Weight273.28 g/mol
Exact Mass273.12
IUPAC Name3-(2,6-difluorophenoxy)-2-methyl-2-(propylamino)propanoic acid
SMILESCCCNC(C)(COc1c(F)cccc1F)C(=O)O
InChIInChI=1S/C13H17F2NO3/c1-3-7-16-13(2,12(17)18)8-19-11-9(14)5-4-6-10(11)15/h4-6,16H,3,7-8H2,1-2H3,(H,17,18)
InChIKeyHVTHLPLDPCGTGV-UHFFFAOYSA-N
XLogP2.19
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.28
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-(2,6-difluorophenoxy)-2-methyl-2-(propylamino)pentanamide
CID 81265267
2-cyclopropyl-3-(2,6-difluorophenoxy)-2-(propylamino)propanamide
CID 81265246
3-(2-fluoro-6-nitrophenoxy)-2-methyl-2-(methylamino)propanoic acid
CID 104832396
2-(cyclopropylamino)-3-(2-fluoro-6-nitrophenoxy)-2-methylpropanoic acid
CID 104832328
methyl 3-(2-fluoro-3-methylphenoxy)-2-methyl-2-(propylamino)propanoate
CID 107660489
2-(cyclopropylamino)-3-(2,6-difluorophenoxy)-2-methylpropanamide
CID 81269914
5-(2,6-difluorophenoxy)-2-methyl-2-(propan-2-ylamino)pentanoic acid
CID 81265073
2-methyl-2-(methylamino)-3-(2,3,5,6-tetrafluorophenoxy)propanoic acid
CID 103290156
2-[2-(2-fluorophenyl)ethylamino]-2-methylbutanoic acid
CID 114994555
4-(2,6-difluorophenoxy)-2-(propylamino)butanoic acid
CID 81269196
4-(4-fluorophenoxy)-2-methyl-2-(propylamino)pentanoic acid
CID 64706231
4-(3,5-difluorophenoxy)-2-methyl-2-(propylamino)pentanoic acid
CID 64719812

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-difluorophenoxy)-2-methyl-2-(propylamino)propanoic acid?
The IUPAC name of 3-(2,6-difluorophenoxy)-2-methyl-2-(propylamino)propanoic acid (CID 81269915) is 3-(2,6-difluorophenoxy)-2-methyl-2-(propylamino)propanoic acid.
What is the SMILES notation for 3-(2,6-difluorophenoxy)-2-methyl-2-(propylamino)propanoic acid?
The canonical SMILES for 3-(2,6-difluorophenoxy)-2-methyl-2-(propylamino)propanoic acid is CCCNC(C)(COc1c(F)cccc1F)C(=O)O.
What is the InChIKey of 3-(2,6-difluorophenoxy)-2-methyl-2-(propylamino)propanoic acid?
The InChIKey is HVTHLPLDPCGTGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2NO3/c1-3-7-16-13(2,12(17)18)8-19-11-9(14)5-4-6-10(11)15/h4-6,16H,3,7-8H2,1-2H3,(H,17,18).
What are the key properties of 3-(2,6-difluorophenoxy)-2-methyl-2-(propylamino)propanoic acid?
3-(2,6-difluorophenoxy)-2-methyl-2-(propylamino)propanoic acid has a molecular weight of 273.28 g/mol, XLogP of 2.19, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-difluorophenoxy)-2-methyl-2-(propylamino)propanoic acid is sourced from PubChem (CID 81269915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).