2-amino-4-(2,3,4,5,6-pentafluorophenoxy)butanoic acid

C10H8F5NO3 — CID 63033537

IUPAC2-amino-4-(2,3,4,5,6-pentafluorophenoxy)butanoic acid
SMILESNC(CCOc1c(F)c(F)c(F)c(F)c1F)C(=O)O
InChIInChI=1S/C10H8F5NO3/c11-4-5(12)7(14)9(8(15)6(4)13)19-2-1-3(16)10(17)18/h3H,1-2,16H2,(H,17,18)
InChIKeyJKCVZAFFEPQYBK-UHFFFAOYSA-N
MW285.17 g/mol
LogP1.56
Rot. Bonds5

About 2-amino-4-(2,3,4,5,6-pentafluorophenoxy)butanoic acid

2-amino-4-(2,3,4,5,6-pentafluorophenoxy)butanoic acid (PubChem CID 63033537) has the molecular formula C10H8F5NO3 and a molecular weight of 285.17 g/mol. Its IUPAC name is 2-amino-4-(2,3,4,5,6-pentafluorophenoxy)butanoic acid.

Molecular Properties

Compound Name2-amino-4-(2,3,4,5,6-pentafluorophenoxy)butanoic acid
PubChem CID63033537
Molecular FormulaC10H8F5NO3
Molecular Weight285.17 g/mol
Exact Mass285.04
IUPAC Name2-amino-4-(2,3,4,5,6-pentafluorophenoxy)butanoic acid
SMILESNC(CCOc1c(F)c(F)c(F)c(F)c1F)C(=O)O
InChIInChI=1S/C10H8F5NO3/c11-4-5(12)7(14)9(8(15)6(4)13)19-2-1-3(16)10(17)18/h3H,1-2,16H2,(H,17,18)
InChIKeyJKCVZAFFEPQYBK-UHFFFAOYSA-N
XLogP1.56
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.17
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

4-ethoxy-4-oxo-2-[2-(2,3,4,5,6-pentafluorophenoxy)ethyl]butanoic acid
CID 86614690
2-amino-4-(3-fluorophenoxy)butanoic acid
CID 63039916
1-amino-4-(2,3,4,5,6-pentafluorophenoxy)butan-2-ol
CID 64814642
(2S)-2-amino-4-(4-fluoro-2-methylphenoxy)butanoic acid
CID 58987438
(2S,5S)-2,5-diaminohexanedioic acid
CID 22871875
2-amino-4-(2,6-dibromo-4-nitrophenoxy)butanoic acid
CID 63033176
2-amino-4-hydroxy-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
CID 22134602
2-amino-4-(4-phenylphenoxy)butanoic acid
CID 63041328
(2S)-2-amino-4-oxalooxybutanoic acid
CID 46173773
(2R)-2-amino-3-(2,3,4,5,6-pentafluorophenyl)propanoic acid
CID 6992999
(2S)-2-amino-4-(2,2,2-trifluoroethoxy)butanoic acid
CID 106702742
2-amino-4-(3-oxobutoxy)butanoic acid
CID 146272358

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(2,3,4,5,6-pentafluorophenoxy)butanoic acid?
The IUPAC name of 2-amino-4-(2,3,4,5,6-pentafluorophenoxy)butanoic acid (CID 63033537) is 2-amino-4-(2,3,4,5,6-pentafluorophenoxy)butanoic acid.
What is the SMILES notation for 2-amino-4-(2,3,4,5,6-pentafluorophenoxy)butanoic acid?
The canonical SMILES for 2-amino-4-(2,3,4,5,6-pentafluorophenoxy)butanoic acid is NC(CCOc1c(F)c(F)c(F)c(F)c1F)C(=O)O.
What is the InChIKey of 2-amino-4-(2,3,4,5,6-pentafluorophenoxy)butanoic acid?
The InChIKey is JKCVZAFFEPQYBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F5NO3/c11-4-5(12)7(14)9(8(15)6(4)13)19-2-1-3(16)10(17)18/h3H,1-2,16H2,(H,17,18).
What are the key properties of 2-amino-4-(2,3,4,5,6-pentafluorophenoxy)butanoic acid?
2-amino-4-(2,3,4,5,6-pentafluorophenoxy)butanoic acid has a molecular weight of 285.17 g/mol, XLogP of 1.56, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(2,3,4,5,6-pentafluorophenoxy)butanoic acid is sourced from PubChem (CID 63033537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).