2-[1-[2-(difluoromethoxy)phenyl]ethylamino]butanoic acid

C13H17F2NO3 — CID 115352797

IUPAC2-[1-[2-(difluoromethoxy)phenyl]ethylamino]butanoic acid
SMILESCCC(NC(C)c1ccccc1OC(F)F)C(=O)O
InChIInChI=1S/C13H17F2NO3/c1-3-10(12(17)18)16-8(2)9-6-4-5-7-11(9)19-13(14)15/h4-8,10,13,16H,3H2,1-2H3,(H,17,18)
InChIKeyVPLLPMUJQBOAGM-UHFFFAOYSA-N
MW273.28 g/mol
LogP2.80
Rot. Bonds7

About 2-[1-[2-(difluoromethoxy)phenyl]ethylamino]butanoic acid

2-[1-[2-(difluoromethoxy)phenyl]ethylamino]butanoic acid (PubChem CID 115352797) has the molecular formula C13H17F2NO3 and a molecular weight of 273.28 g/mol. Its IUPAC name is 2-[1-[2-(difluoromethoxy)phenyl]ethylamino]butanoic acid.

Molecular Properties

Compound Name2-[1-[2-(difluoromethoxy)phenyl]ethylamino]butanoic acid
PubChem CID115352797
Molecular FormulaC13H17F2NO3
Molecular Weight273.28 g/mol
Exact Mass273.12
IUPAC Name2-[1-[2-(difluoromethoxy)phenyl]ethylamino]butanoic acid
SMILESCCC(NC(C)c1ccccc1OC(F)F)C(=O)O
InChIInChI=1S/C13H17F2NO3/c1-3-10(12(17)18)16-8(2)9-6-4-5-7-11(9)19-13(14)15/h4-8,10,13,16H,3H2,1-2H3,(H,17,18)
InChIKeyVPLLPMUJQBOAGM-UHFFFAOYSA-N
XLogP2.80
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 ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[1-[2-(difluoromethoxy)phenyl]ethylamino]butanoate
CID 115352796
2-[[(1R)-1-(2-fluorophenyl)ethyl]amino]butanoic acid
CID 81380426
2-[1-[2-(difluoromethoxy)phenyl]ethylamino]butan-1-ol
CID 43207134
N-[1-[2-(difluoromethoxy)phenyl]ethyl]-2-methylpentan-3-amine
CID 43787074
methyl 2-[1-(2-propan-2-yloxyphenyl)ethylamino]butanoate
CID 115282442
2-[1-[3-(difluoromethoxy)phenyl]ethylamino]butanoic acid
CID 115352472
N-[1-[2-(difluoromethoxy)phenyl]ethyl]pent-1-yn-3-amine
CID 106225024
2-amino-N-[1-[2-(difluoromethoxy)phenyl]ethyl]-2-ethylbutanamide
CID 79813978
(2S)-2-amino-N-[1-[2-(difluoromethoxy)phenyl]ethyl]butanamide;hydrochloride
CID 119285586
2-[1-[2-(difluoromethoxy)phenyl]ethylsulfamoyl]propanoic acid
CID 61455167
N-[1-[2-(difluoromethoxy)phenyl]ethyl]-2-methyl-3-(methylamino)propanamide;hydrochloride
CID 119716596
4-amino-N-[1-[2-(difluoromethoxy)phenyl]ethyl]-2-methylbutanamide
CID 80543450

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(difluoromethoxy)phenyl]ethylamino]butanoic acid?
The IUPAC name of 2-[1-[2-(difluoromethoxy)phenyl]ethylamino]butanoic acid (CID 115352797) is 2-[1-[2-(difluoromethoxy)phenyl]ethylamino]butanoic acid.
What is the SMILES notation for 2-[1-[2-(difluoromethoxy)phenyl]ethylamino]butanoic acid?
The canonical SMILES for 2-[1-[2-(difluoromethoxy)phenyl]ethylamino]butanoic acid is CCC(NC(C)c1ccccc1OC(F)F)C(=O)O.
What is the InChIKey of 2-[1-[2-(difluoromethoxy)phenyl]ethylamino]butanoic acid?
The InChIKey is VPLLPMUJQBOAGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2NO3/c1-3-10(12(17)18)16-8(2)9-6-4-5-7-11(9)19-13(14)15/h4-8,10,13,16H,3H2,1-2H3,(H,17,18).
What are the key properties of 2-[1-[2-(difluoromethoxy)phenyl]ethylamino]butanoic acid?
2-[1-[2-(difluoromethoxy)phenyl]ethylamino]butanoic acid has a molecular weight of 273.28 g/mol, XLogP of 2.80, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(difluoromethoxy)phenyl]ethylamino]butanoic acid is sourced from PubChem (CID 115352797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).