2-[1-(4-bromo-2-fluorophenyl)ethylamino]pentanoic acid

C13H17BrFNO2 — CID 82973499

IUPAC2-[1-(4-bromo-2-fluorophenyl)ethylamino]pentanoic acid
SMILESCCCC(NC(C)c1ccc(Br)cc1F)C(=O)O
InChIInChI=1S/C13H17BrFNO2/c1-3-4-12(13(17)18)16-8(2)10-6-5-9(14)7-11(10)15/h5-8,12,16H,3-4H2,1-2H3,(H,17,18)
InChIKeyYTXVSZTVWAWVKS-UHFFFAOYSA-N
MW318.19 g/mol
LogP3.49
Rot. Bonds6

About 2-[1-(4-bromo-2-fluorophenyl)ethylamino]pentanoic acid

2-[1-(4-bromo-2-fluorophenyl)ethylamino]pentanoic acid (PubChem CID 82973499) has the molecular formula C13H17BrFNO2 and a molecular weight of 318.19 g/mol. Its IUPAC name is 2-[1-(4-bromo-2-fluorophenyl)ethylamino]pentanoic acid.

Molecular Properties

Compound Name2-[1-(4-bromo-2-fluorophenyl)ethylamino]pentanoic acid
PubChem CID82973499
Molecular FormulaC13H17BrFNO2
Molecular Weight318.19 g/mol
Exact Mass317.04
IUPAC Name2-[1-(4-bromo-2-fluorophenyl)ethylamino]pentanoic acid
SMILESCCCC(NC(C)c1ccc(Br)cc1F)C(=O)O
InChIInChI=1S/C13H17BrFNO2/c1-3-4-12(13(17)18)16-8(2)10-6-5-9(14)7-11(10)15/h5-8,12,16H,3-4H2,1-2H3,(H,17,18)
InChIKeyYTXVSZTVWAWVKS-UHFFFAOYSA-N
XLogP3.49
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.19
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[[(1S)-1-(3-bromophenyl)ethyl]amino]pentanoic acid
CID 83041861
(2S)-2-[(4-bromo-2-fluorophenyl)sulfonylamino]pentanoic acid
CID 104934862
methyl (2S)-2-[1-(4-bromo-2-fluorophenyl)ethylamino]propanoate
CID 82963202
2-[1-(4-bromo-2-fluorophenyl)ethylamino]-N-ethylacetamide
CID 82963648
2-(4-bromo-2-fluorophenyl)propanoic acid
CID 67119220
2-[[(1S)-1-(3-fluorophenyl)ethyl]amino]pentanoic acid
CID 83041436
2-(5-bromo-2-methylanilino)pentanoic acid
CID 83038608
N-[1-(4-bromo-2-fluorophenyl)ethyl]-4-phenylbutan-2-amine
CID 82963507
2-[[(1R)-1-(2-fluorophenyl)ethyl]amino]butanoic acid
CID 81380426
2-acetamido-2-(4-bromo-2-fluorophenyl)acetic acid
CID 63701357
N-[1-(4-bromo-2-fluorophenyl)ethyl]-1-methylsulfanylbutan-2-amine
CID 113494561
4-[1-(4-bromo-2-fluorophenyl)ethylamino]butan-2-ol
CID 82964342

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-bromo-2-fluorophenyl)ethylamino]pentanoic acid?
The IUPAC name of 2-[1-(4-bromo-2-fluorophenyl)ethylamino]pentanoic acid (CID 82973499) is 2-[1-(4-bromo-2-fluorophenyl)ethylamino]pentanoic acid.
What is the SMILES notation for 2-[1-(4-bromo-2-fluorophenyl)ethylamino]pentanoic acid?
The canonical SMILES for 2-[1-(4-bromo-2-fluorophenyl)ethylamino]pentanoic acid is CCCC(NC(C)c1ccc(Br)cc1F)C(=O)O.
What is the InChIKey of 2-[1-(4-bromo-2-fluorophenyl)ethylamino]pentanoic acid?
The InChIKey is YTXVSZTVWAWVKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrFNO2/c1-3-4-12(13(17)18)16-8(2)10-6-5-9(14)7-11(10)15/h5-8,12,16H,3-4H2,1-2H3,(H,17,18).
What are the key properties of 2-[1-(4-bromo-2-fluorophenyl)ethylamino]pentanoic acid?
2-[1-(4-bromo-2-fluorophenyl)ethylamino]pentanoic acid has a molecular weight of 318.19 g/mol, XLogP of 3.49, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-bromo-2-fluorophenyl)ethylamino]pentanoic acid is sourced from PubChem (CID 82973499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).