2-[[4-(2,2-difluoroethoxy)phenyl]methyl-methylamino]propanoic acid

C13H17F2NO3 — CID 122036978

IUPAC2-[[4-(2,2-difluoroethoxy)phenyl]methyl-methylamino]propanoic acid
SMILESCC(C(=O)O)N(C)Cc1ccc(OCC(F)F)cc1
InChIInChI=1S/C13H17F2NO3/c1-9(13(17)18)16(2)7-10-3-5-11(6-4-10)19-8-12(14)15/h3-6,9,12H,7-8H2,1-2H3,(H,17,18)
InChIKeyAXHOLRKDIYTCQK-UHFFFAOYSA-N
MW273.28 g/mol
LogP2.24
Rot. Bonds7

About 2-[[4-(2,2-difluoroethoxy)phenyl]methyl-methylamino]propanoic acid

2-[[4-(2,2-difluoroethoxy)phenyl]methyl-methylamino]propanoic acid (PubChem CID 122036978) has the molecular formula C13H17F2NO3 and a molecular weight of 273.28 g/mol. Its IUPAC name is 2-[[4-(2,2-difluoroethoxy)phenyl]methyl-methylamino]propanoic acid.

Molecular Properties

Compound Name2-[[4-(2,2-difluoroethoxy)phenyl]methyl-methylamino]propanoic acid
PubChem CID122036978
Molecular FormulaC13H17F2NO3
Molecular Weight273.28 g/mol
Exact Mass273.12
IUPAC Name2-[[4-(2,2-difluoroethoxy)phenyl]methyl-methylamino]propanoic acid
SMILESCC(C(=O)O)N(C)Cc1ccc(OCC(F)F)cc1
InChIInChI=1S/C13H17F2NO3/c1-9(13(17)18)16(2)7-10-3-5-11(6-4-10)19-8-12(14)15/h3-6,9,12H,7-8H2,1-2H3,(H,17,18)
InChIKeyAXHOLRKDIYTCQK-UHFFFAOYSA-N
XLogP2.24
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.28
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-fluorophenyl)methyl-methylamino]propanoic acid
CID 61413497
2-[[4-(2,2-difluoroethoxy)phenyl]methyl-propylamino]acetic acid
CID 122039917
2-[[3-(difluoromethoxy)phenyl]methyl-methylamino]propanoic acid
CID 119134927
2-[4-(2,2-difluoroethoxy)phenyl]-3-methylbutanoic acid
CID 57255635
2-[2-(4-ethoxyphenoxy)ethyl-methylamino]propanoic acid;hydrochloride
CID 119912728
2-[methyl-[2-(4-propoxyphenoxy)ethyl]amino]propanoic acid;hydrochloride
CID 119913696
2-[methyl-[2-[4-(trifluoromethoxy)phenoxy]ethyl]amino]propanoic acid
CID 119913329
2-[(4-ethoxyphenyl)methyl-methylamino]-1-piperidin-1-ylpropan-1-one
CID 78786280
2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-N-propan-2-ylpropanamide
CID 78701766
2-amino-2-[4-(2,2-difluoroethoxy)phenyl]acetic acid
CID 84794175
(2S)-2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-N-phenylpropanamide
CID 7995629
2-[2-(4-methoxyphenyl)ethyl-methylamino]propanoic acid
CID 62638720

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2,2-difluoroethoxy)phenyl]methyl-methylamino]propanoic acid?
The IUPAC name of 2-[[4-(2,2-difluoroethoxy)phenyl]methyl-methylamino]propanoic acid (CID 122036978) is 2-[[4-(2,2-difluoroethoxy)phenyl]methyl-methylamino]propanoic acid.
What is the SMILES notation for 2-[[4-(2,2-difluoroethoxy)phenyl]methyl-methylamino]propanoic acid?
The canonical SMILES for 2-[[4-(2,2-difluoroethoxy)phenyl]methyl-methylamino]propanoic acid is CC(C(=O)O)N(C)Cc1ccc(OCC(F)F)cc1.
What is the InChIKey of 2-[[4-(2,2-difluoroethoxy)phenyl]methyl-methylamino]propanoic acid?
The InChIKey is AXHOLRKDIYTCQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2NO3/c1-9(13(17)18)16(2)7-10-3-5-11(6-4-10)19-8-12(14)15/h3-6,9,12H,7-8H2,1-2H3,(H,17,18).
What are the key properties of 2-[[4-(2,2-difluoroethoxy)phenyl]methyl-methylamino]propanoic acid?
2-[[4-(2,2-difluoroethoxy)phenyl]methyl-methylamino]propanoic acid has a molecular weight of 273.28 g/mol, XLogP of 2.24, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2,2-difluoroethoxy)phenyl]methyl-methylamino]propanoic acid is sourced from PubChem (CID 122036978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).