4-[1-[4-(difluoromethoxy)phenyl]ethylamino]butanoic acid

C13H17F2NO3 — CID 54920730

IUPAC4-[1-[4-(difluoromethoxy)phenyl]ethylamino]butanoic acid
SMILESCC(NCCCC(=O)O)c1ccc(OC(F)F)cc1
InChIInChI=1S/C13H17F2NO3/c1-9(16-8-2-3-12(17)18)10-4-6-11(7-5-10)19-13(14)15/h4-7,9,13,16H,2-3,8H2,1H3,(H,17,18)
InChIKeyMVQOLRBPGSLQFG-UHFFFAOYSA-N
MW273.28 g/mol
LogP2.80
Rot. Bonds8

About 4-[1-[4-(difluoromethoxy)phenyl]ethylamino]butanoic acid

4-[1-[4-(difluoromethoxy)phenyl]ethylamino]butanoic acid (PubChem CID 54920730) has the molecular formula C13H17F2NO3 and a molecular weight of 273.28 g/mol. Its IUPAC name is 4-[1-[4-(difluoromethoxy)phenyl]ethylamino]butanoic acid.

Molecular Properties

Compound Name4-[1-[4-(difluoromethoxy)phenyl]ethylamino]butanoic acid
PubChem CID54920730
Molecular FormulaC13H17F2NO3
Molecular Weight273.28 g/mol
Exact Mass273.12
IUPAC Name4-[1-[4-(difluoromethoxy)phenyl]ethylamino]butanoic acid
SMILESCC(NCCCC(=O)O)c1ccc(OC(F)F)cc1
InChIInChI=1S/C13H17F2NO3/c1-9(16-8-2-3-12(17)18)10-4-6-11(7-5-10)19-13(14)15/h4-7,9,13,16H,2-3,8H2,1H3,(H,17,18)
InChIKeyMVQOLRBPGSLQFG-UHFFFAOYSA-N
XLogP2.80
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[4-[4-(difluoromethoxy)phenyl]butan-2-ylamino]butanoic acid
CID 60782859
N-[2-[1-[4-(difluoromethoxy)phenyl]ethylamino]ethyl]-2-methylpropanamide
CID 43103925
4-[[(1S)-1-phenylethyl]amino]butanoic acid
CID 63866910
N'-[1-[4-(difluoromethoxy)phenyl]ethyl]butane-1,4-diamine
CID 60895427
4-[1-[4-(cyanomethoxy)phenyl]ethylamino]butanoic acid
CID 60782816
3-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]propanoic acid
CID 81371134
1-[4-(difluoromethoxy)phenyl]-N-(2-ethoxyethyl)ethanamine
CID 43590705
3-[1-(4-ethoxyphenyl)ethylamino]propanoic acid
CID 43088463
3-[1-[4-(difluoromethoxy)phenyl]ethylamino]-2-hydroxypropanamide
CID 106171785
1-[4-(difluoromethoxy)phenyl]-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine
CID 103778139
N-[1-[4-(difluoromethoxy)phenyl]ethyl]pent-3-yn-1-amine
CID 104758071
3-[1-(4-fluorophenyl)ethylamino]propanoic acid
CID 43087255

Frequently Asked Questions

What is the IUPAC name of 4-[1-[4-(difluoromethoxy)phenyl]ethylamino]butanoic acid?
The IUPAC name of 4-[1-[4-(difluoromethoxy)phenyl]ethylamino]butanoic acid (CID 54920730) is 4-[1-[4-(difluoromethoxy)phenyl]ethylamino]butanoic acid.
What is the SMILES notation for 4-[1-[4-(difluoromethoxy)phenyl]ethylamino]butanoic acid?
The canonical SMILES for 4-[1-[4-(difluoromethoxy)phenyl]ethylamino]butanoic acid is CC(NCCCC(=O)O)c1ccc(OC(F)F)cc1.
What is the InChIKey of 4-[1-[4-(difluoromethoxy)phenyl]ethylamino]butanoic acid?
The InChIKey is MVQOLRBPGSLQFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2NO3/c1-9(16-8-2-3-12(17)18)10-4-6-11(7-5-10)19-13(14)15/h4-7,9,13,16H,2-3,8H2,1H3,(H,17,18).
What are the key properties of 4-[1-[4-(difluoromethoxy)phenyl]ethylamino]butanoic acid?
4-[1-[4-(difluoromethoxy)phenyl]ethylamino]butanoic acid has a molecular weight of 273.28 g/mol, XLogP of 2.80, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[4-(difluoromethoxy)phenyl]ethylamino]butanoic acid is sourced from PubChem (CID 54920730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).