2-[1-[3-(difluoromethoxy)phenyl]ethylamino]butanoic acid

C13H17F2NO3 — CID 115352472

IUPAC2-[1-[3-(difluoromethoxy)phenyl]ethylamino]butanoic acid
SMILESCCC(NC(C)c1cccc(OC(F)F)c1)C(=O)O
InChIInChI=1S/C13H17F2NO3/c1-3-11(12(17)18)16-8(2)9-5-4-6-10(7-9)19-13(14)15/h4-8,11,13,16H,3H2,1-2H3,(H,17,18)
InChIKeyPIWVUGRFGPPGJV-UHFFFAOYSA-N
MW273.28 g/mol
LogP2.80
Rot. Bonds7

About 2-[1-[3-(difluoromethoxy)phenyl]ethylamino]butanoic acid

2-[1-[3-(difluoromethoxy)phenyl]ethylamino]butanoic acid (PubChem CID 115352472) has the molecular formula C13H17F2NO3 and a molecular weight of 273.28 g/mol. Its IUPAC name is 2-[1-[3-(difluoromethoxy)phenyl]ethylamino]butanoic acid.

Molecular Properties

Compound Name2-[1-[3-(difluoromethoxy)phenyl]ethylamino]butanoic acid
PubChem CID115352472
Molecular FormulaC13H17F2NO3
Molecular Weight273.28 g/mol
Exact Mass273.12
IUPAC Name2-[1-[3-(difluoromethoxy)phenyl]ethylamino]butanoic acid
SMILESCCC(NC(C)c1cccc(OC(F)F)c1)C(=O)O
InChIInChI=1S/C13H17F2NO3/c1-3-11(12(17)18)16-8(2)9-5-4-6-10(7-9)19-13(14)15/h4-8,11,13,16H,3H2,1-2H3,(H,17,18)
InChIKeyPIWVUGRFGPPGJV-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

3-[1-[3-(difluoromethoxy)phenyl]ethylamino]butanamide
CID 115676401
2-[1-[2-(difluoromethoxy)phenyl]ethylamino]butanoic acid
CID 115352797
N-[1-[3-(difluoromethoxy)phenyl]ethyl]-1-methylsulfanylpropan-2-amine
CID 115721752
2-[1-[3-(difluoromethoxy)phenyl]ethyl-methylamino]butanoic acid
CID 65067890
1-[3-(difluoromethoxy)phenyl]propan-1-ol
CID 115787675
2-[1-(4-propan-2-yloxyphenyl)ethylamino]butanoic acid
CID 115352442
2-(aminomethyl)-N-[1-[3-(difluoromethoxy)phenyl]ethyl]butanamide
CID 65225924
N-[1-[3-(difluoromethoxy)phenyl]ethyl]but-3-en-2-amine
CID 115727882
1-[1-[3-(difluoromethoxy)phenyl]ethylamino]propan-2-ol
CID 43499288
N-[1-[3-(difluoromethoxy)phenyl]ethyl]but-3-yn-2-amine
CID 114415071
N-[1-[3-(difluoromethoxy)phenyl]ethyl]-2,2-difluoroethanamine
CID 113303620
1-[3-(difluoromethoxy)phenyl]-N-methylpropan-1-amine
CID 114979665

Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-(difluoromethoxy)phenyl]ethylamino]butanoic acid?
The IUPAC name of 2-[1-[3-(difluoromethoxy)phenyl]ethylamino]butanoic acid (CID 115352472) is 2-[1-[3-(difluoromethoxy)phenyl]ethylamino]butanoic acid.
What is the SMILES notation for 2-[1-[3-(difluoromethoxy)phenyl]ethylamino]butanoic acid?
The canonical SMILES for 2-[1-[3-(difluoromethoxy)phenyl]ethylamino]butanoic acid is CCC(NC(C)c1cccc(OC(F)F)c1)C(=O)O.
What is the InChIKey of 2-[1-[3-(difluoromethoxy)phenyl]ethylamino]butanoic acid?
The InChIKey is PIWVUGRFGPPGJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2NO3/c1-3-11(12(17)18)16-8(2)9-5-4-6-10(7-9)19-13(14)15/h4-8,11,13,16H,3H2,1-2H3,(H,17,18).
What are the key properties of 2-[1-[3-(difluoromethoxy)phenyl]ethylamino]butanoic acid?
2-[1-[3-(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-[3-(difluoromethoxy)phenyl]ethylamino]butanoic acid is sourced from PubChem (CID 115352472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).