3-[[2-(difluoromethoxy)phenyl]methyl-ethylamino]propanoic acid

C13H17F2NO3 — CID 61011180

IUPAC3-[[2-(difluoromethoxy)phenyl]methyl-ethylamino]propanoic acid
SMILESCCN(CCC(=O)O)Cc1ccccc1OC(F)F
InChIInChI=1S/C13H17F2NO3/c1-2-16(8-7-12(17)18)9-10-5-3-4-6-11(10)19-13(14)15/h3-6,13H,2,7-9H2,1H3,(H,17,18)
InChIKeyYWZCLSSJJWOTQM-UHFFFAOYSA-N
MW273.28 g/mol
LogP2.58
Rot. Bonds8

About 3-[[2-(difluoromethoxy)phenyl]methyl-ethylamino]propanoic acid

3-[[2-(difluoromethoxy)phenyl]methyl-ethylamino]propanoic acid (PubChem CID 61011180) has the molecular formula C13H17F2NO3 and a molecular weight of 273.28 g/mol. Its IUPAC name is 3-[[2-(difluoromethoxy)phenyl]methyl-ethylamino]propanoic acid.

Molecular Properties

Compound Name3-[[2-(difluoromethoxy)phenyl]methyl-ethylamino]propanoic acid
PubChem CID61011180
Molecular FormulaC13H17F2NO3
Molecular Weight273.28 g/mol
Exact Mass273.12
IUPAC Name3-[[2-(difluoromethoxy)phenyl]methyl-ethylamino]propanoic acid
SMILESCCN(CCC(=O)O)Cc1ccccc1OC(F)F
InChIInChI=1S/C13H17F2NO3/c1-2-16(8-7-12(17)18)9-10-5-3-4-6-11(10)19-13(14)15/h3-6,13H,2,7-9H2,1H3,(H,17,18)
InChIKeyYWZCLSSJJWOTQM-UHFFFAOYSA-N
XLogP2.58
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.28
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[5-chloro-2-(difluoromethoxy)phenyl]methyl-ethylamino]propanoic acid
CID 61009362
2-[carboxymethyl-[[2-(difluoromethoxy)phenyl]methyl]amino]acetic acid
CID 63644790
3-[[2-(difluoromethoxy)phenyl]methyl-ethylamino]propan-1-ol
CID 115666360
2-[(2-amino-2-oxoethyl)-[[2-(difluoromethoxy)phenyl]methyl]amino]acetic acid
CID 107440320
2-[[2-(difluoromethoxy)phenyl]methyl-(2-hydroxyethyl)amino]ethanol
CID 62022488
3-[methyl-[(2-propan-2-yloxyphenyl)methyl]amino]propanoic acid
CID 119911747
3-[[2-[2-(difluoromethoxy)phenyl]acetyl]-(2-methylpropyl)amino]propanoic acid
CID 119190739
3-[(2-cyanophenyl)methyl-propylamino]propanoic acid
CID 82327915
methyl (2R)-3-[2-(difluoromethoxy)phenyl]-2-hydroxypropanoate
CID 131742808
2-[2-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]phenoxy]propanoic acid
CID 91791039
3-[ethyl-[(5-fluoro-2-hydroxyphenyl)methyl]amino]propanoic acid
CID 107701775
3-[2-[2-(difluoromethoxy)phenyl]ethylcarbamoylamino]propanoic acid
CID 122011386

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(difluoromethoxy)phenyl]methyl-ethylamino]propanoic acid?
The IUPAC name of 3-[[2-(difluoromethoxy)phenyl]methyl-ethylamino]propanoic acid (CID 61011180) is 3-[[2-(difluoromethoxy)phenyl]methyl-ethylamino]propanoic acid.
What is the SMILES notation for 3-[[2-(difluoromethoxy)phenyl]methyl-ethylamino]propanoic acid?
The canonical SMILES for 3-[[2-(difluoromethoxy)phenyl]methyl-ethylamino]propanoic acid is CCN(CCC(=O)O)Cc1ccccc1OC(F)F.
What is the InChIKey of 3-[[2-(difluoromethoxy)phenyl]methyl-ethylamino]propanoic acid?
The InChIKey is YWZCLSSJJWOTQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2NO3/c1-2-16(8-7-12(17)18)9-10-5-3-4-6-11(10)19-13(14)15/h3-6,13H,2,7-9H2,1H3,(H,17,18).
What are the key properties of 3-[[2-(difluoromethoxy)phenyl]methyl-ethylamino]propanoic acid?
3-[[2-(difluoromethoxy)phenyl]methyl-ethylamino]propanoic acid has a molecular weight of 273.28 g/mol, XLogP of 2.58, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(difluoromethoxy)phenyl]methyl-ethylamino]propanoic acid is sourced from PubChem (CID 61011180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).