2-(diethylamino)-3-(3-fluorophenyl)propanoic acid

C13H18FNO2 — CID 83969897

IUPAC2-(diethylamino)-3-(3-fluorophenyl)propanoic acid
SMILESCCN(CC)C(Cc1cccc(F)c1)C(=O)O
InChIInChI=1S/C13H18FNO2/c1-3-15(4-2)12(13(16)17)9-10-6-5-7-11(14)8-10/h5-8,12H,3-4,9H2,1-2H3,(H,16,17)
InChIKeyJQJRVIXFJOTYNP-UHFFFAOYSA-N
MW239.29 g/mol
LogP2.16
Rot. Bonds6

About 2-(diethylamino)-3-(3-fluorophenyl)propanoic acid

2-(diethylamino)-3-(3-fluorophenyl)propanoic acid (PubChem CID 83969897) has the molecular formula C13H18FNO2 and a molecular weight of 239.29 g/mol. Its IUPAC name is 2-(diethylamino)-3-(3-fluorophenyl)propanoic acid.

Molecular Properties

Compound Name2-(diethylamino)-3-(3-fluorophenyl)propanoic acid
PubChem CID83969897
Molecular FormulaC13H18FNO2
Molecular Weight239.29 g/mol
Exact Mass239.13
IUPAC Name2-(diethylamino)-3-(3-fluorophenyl)propanoic acid
SMILESCCN(CC)C(Cc1cccc(F)c1)C(=O)O
InChIInChI=1S/C13H18FNO2/c1-3-15(4-2)12(13(16)17)9-10-6-5-7-11(14)8-10/h5-8,12H,3-4,9H2,1-2H3,(H,16,17)
InChIKeyJQJRVIXFJOTYNP-UHFFFAOYSA-N
XLogP2.16
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.29
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-(diethylamino)-3-(3-fluorophenyl)propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(diethylamino)-3-(4-ethylphenyl)propanoic acid
CID 83969905
disodium;2-[(3-fluorophenyl)methyl]propanedioic acid;hydride
CID 174597525
4-(3-fluorophenyl)-2,3-dimethylbutanoic acid
CID 81008506
2-(diethylamino)-3-(3,5-dimethylphenyl)propanoic acid
CID 83969909
3-(3-fluorophenyl)-2-phosphonopropanoic acid
CID 152753781
(2R)-3-(4-chlorophenyl)-2-(diethylamino)propanoic acid
CID 98822956
(2S)-3-(3-fluorophenyl)-2-(methylamino)propanoic acid;sulfane
CID 158527905
2-[(3-fluorophenyl)methyl-methylamino]hexanoic acid
CID 113373573
(2S)-2-(fluoroamino)-3-(3-fluorophenyl)propanoic acid
CID 172693012
(2R)-2-[(3-fluorophenyl)methyl]butanedioic acid
CID 96723137
2-(3-fluoro-N-[2-(3-fluorophenyl)acetyl]anilino)butanoic acid
CID 54115818
2-[tert-butyl-[1-(3-fluorophenyl)propan-2-yl]amino]acetic acid
CID 114834825

Frequently Asked Questions

What is the IUPAC name of 2-(diethylamino)-3-(3-fluorophenyl)propanoic acid?
The IUPAC name of 2-(diethylamino)-3-(3-fluorophenyl)propanoic acid (CID 83969897) is 2-(diethylamino)-3-(3-fluorophenyl)propanoic acid.
What is the SMILES notation for 2-(diethylamino)-3-(3-fluorophenyl)propanoic acid?
The canonical SMILES for 2-(diethylamino)-3-(3-fluorophenyl)propanoic acid is CCN(CC)C(Cc1cccc(F)c1)C(=O)O.
What is the InChIKey of 2-(diethylamino)-3-(3-fluorophenyl)propanoic acid?
The InChIKey is JQJRVIXFJOTYNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO2/c1-3-15(4-2)12(13(16)17)9-10-6-5-7-11(14)8-10/h5-8,12H,3-4,9H2,1-2H3,(H,16,17).
What are the key properties of 2-(diethylamino)-3-(3-fluorophenyl)propanoic acid?
2-(diethylamino)-3-(3-fluorophenyl)propanoic acid has a molecular weight of 239.29 g/mol, XLogP of 2.16, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylamino)-3-(3-fluorophenyl)propanoic acid is sourced from PubChem (CID 83969897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).