3-[1-[1-(2,4-difluorophenyl)ethyl]piperidin-3-yl]propanoic acid

C16H21F2NO2 — CID 65072375

IUPAC3-[1-[1-(2,4-difluorophenyl)ethyl]piperidin-3-yl]propanoic acid
SMILESCC(c1ccc(F)cc1F)N1CCCC(CCC(=O)O)C1
InChIInChI=1S/C16H21F2NO2/c1-11(14-6-5-13(17)9-15(14)18)19-8-2-3-12(10-19)4-7-16(20)21/h5-6,9,11-12H,2-4,7-8,10H2,1H3,(H,20,21)
InChIKeyIJIZDLQOQSPPFW-UHFFFAOYSA-N
MW297.35 g/mol
LogP3.60
Rot. Bonds5

About 3-[1-[1-(2,4-difluorophenyl)ethyl]piperidin-3-yl]propanoic acid

3-[1-[1-(2,4-difluorophenyl)ethyl]piperidin-3-yl]propanoic acid (PubChem CID 65072375) has the molecular formula C16H21F2NO2 and a molecular weight of 297.35 g/mol. Its IUPAC name is 3-[1-[1-(2,4-difluorophenyl)ethyl]piperidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[1-(2,4-difluorophenyl)ethyl]piperidin-3-yl]propanoic acid
PubChem CID65072375
Molecular FormulaC16H21F2NO2
Molecular Weight297.35 g/mol
Exact Mass297.15
IUPAC Name3-[1-[1-(2,4-difluorophenyl)ethyl]piperidin-3-yl]propanoic acid
SMILESCC(c1ccc(F)cc1F)N1CCCC(CCC(=O)O)C1
InChIInChI=1S/C16H21F2NO2/c1-11(14-6-5-13(17)9-15(14)18)19-8-2-3-12(10-19)4-7-16(20)21/h5-6,9,11-12H,2-4,7-8,10H2,1H3,(H,20,21)
InChIKeyIJIZDLQOQSPPFW-UHFFFAOYSA-N
XLogP3.60
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[1-[1-(2,4-difluorophenyl)ethyl]piperidin-3-yl]ethanamine;hydrochloride
CID 120728118
3-[1-[1-(2,4-dimethylphenyl)ethyl]piperidin-3-yl]propanoic acid
CID 65072129
3-[1-[1-(2-methylphenyl)ethyl]piperidin-3-yl]propanoic acid
CID 65071978
1-[1-(2,4-difluorophenyl)ethyl]pyrrolidine-3-carboxylic acid;hydrochloride
CID 119904479
3-[1-[1-(5-bromofuran-2-yl)ethyl]piperidin-3-yl]propanoic acid
CID 104654096
2-[4-[1-(2,4-difluorophenyl)ethyl]morpholin-2-yl]acetic acid
CID 66435876
2-[1-[1-(2,4-difluorophenyl)ethyl]piperidin-4-yl]oxyacetic acid
CID 65065329
3-[1-[2-(4-fluoroanilino)-2-oxo-1-phenylethyl]piperidin-3-yl]propanoic acid
CID 122100950
1-[1-(2,4-difluorophenyl)ethyl]pyrrolidine-2-carboxylic acid
CID 3931904
3-[1-(1-cyclopropylethyl)piperidin-3-yl]propanoic acid
CID 65071823
1-[(3S)-1-[(1S)-1-(2,4-difluorophenyl)ethyl]piperidin-3-yl]imidazolidin-2-one
CID 95590517
3-[(3S)-1-[(1R,2S)-2-(2,5-difluorophenyl)cyclopropanecarbonyl]piperidin-3-yl]propanoic acid
CID 124700558

Frequently Asked Questions

What is the IUPAC name of 3-[1-[1-(2,4-difluorophenyl)ethyl]piperidin-3-yl]propanoic acid?
The IUPAC name of 3-[1-[1-(2,4-difluorophenyl)ethyl]piperidin-3-yl]propanoic acid (CID 65072375) is 3-[1-[1-(2,4-difluorophenyl)ethyl]piperidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[1-[1-(2,4-difluorophenyl)ethyl]piperidin-3-yl]propanoic acid?
The canonical SMILES for 3-[1-[1-(2,4-difluorophenyl)ethyl]piperidin-3-yl]propanoic acid is CC(c1ccc(F)cc1F)N1CCCC(CCC(=O)O)C1.
What is the InChIKey of 3-[1-[1-(2,4-difluorophenyl)ethyl]piperidin-3-yl]propanoic acid?
The InChIKey is IJIZDLQOQSPPFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F2NO2/c1-11(14-6-5-13(17)9-15(14)18)19-8-2-3-12(10-19)4-7-16(20)21/h5-6,9,11-12H,2-4,7-8,10H2,1H3,(H,20,21).
What are the key properties of 3-[1-[1-(2,4-difluorophenyl)ethyl]piperidin-3-yl]propanoic acid?
3-[1-[1-(2,4-difluorophenyl)ethyl]piperidin-3-yl]propanoic acid has a molecular weight of 297.35 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[1-(2,4-difluorophenyl)ethyl]piperidin-3-yl]propanoic acid is sourced from PubChem (CID 65072375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).