3-[1-(3-bromo-4-cyano-2-fluorophenyl)piperidin-4-yl]propanoic acid

C15H16BrFN2O2 — CID 107532828

IUPAC3-[1-(3-bromo-4-cyano-2-fluorophenyl)piperidin-4-yl]propanoic acid
SMILESN#Cc1ccc(N2CCC(CCC(=O)O)CC2)c(F)c1Br
InChIInChI=1S/C15H16BrFN2O2/c16-14-11(9-18)2-3-12(15(14)17)19-7-5-10(6-8-19)1-4-13(20)21/h2-3,10H,1,4-8H2,(H,20,21)
InChIKeyRVGJPVRNSVFODE-UHFFFAOYSA-N
MW355.21 g/mol
LogP3.54
Rot. Bonds4

About 3-[1-(3-bromo-4-cyano-2-fluorophenyl)piperidin-4-yl]propanoic acid

3-[1-(3-bromo-4-cyano-2-fluorophenyl)piperidin-4-yl]propanoic acid (PubChem CID 107532828) has the molecular formula C15H16BrFN2O2 and a molecular weight of 355.21 g/mol. Its IUPAC name is 3-[1-(3-bromo-4-cyano-2-fluorophenyl)piperidin-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(3-bromo-4-cyano-2-fluorophenyl)piperidin-4-yl]propanoic acid
PubChem CID107532828
Molecular FormulaC15H16BrFN2O2
Molecular Weight355.21 g/mol
Exact Mass354.04
IUPAC Name3-[1-(3-bromo-4-cyano-2-fluorophenyl)piperidin-4-yl]propanoic acid
SMILESN#Cc1ccc(N2CCC(CCC(=O)O)CC2)c(F)c1Br
InChIInChI=1S/C15H16BrFN2O2/c16-14-11(9-18)2-3-12(15(14)17)19-7-5-10(6-8-19)1-4-13(20)21/h2-3,10H,1,4-8H2,(H,20,21)
InChIKeyRVGJPVRNSVFODE-UHFFFAOYSA-N
XLogP3.54
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.21
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-bromo-4-cyano-2-fluorophenyl)piperidine-4-carboxylic acid
CID 107532773
2-bromo-3-fluoro-4-(4-hydroxypiperidin-1-yl)benzonitrile
CID 107533122
3-[1-(5-chloro-2-cyanophenyl)piperidin-4-yl]propanoic acid
CID 63081906
4-(3-aminopyrrolidin-1-yl)-2-bromo-3-fluorobenzonitrile
CID 107537637
3-[1-(4-bromo-2-fluorophenyl)piperidin-4-yl]propanoic acid
CID 175918832
1-(3-bromo-4-cyano-2-fluorophenyl)-4-methylpiperidine-4-carboxylic acid
CID 107532839
4-[(3R)-3-aminopiperidin-1-yl]-2-bromo-3-fluorobenzonitrile
CID 107537790
4-(3-aminoazetidin-1-yl)-2-bromo-3-fluorobenzonitrile
CID 107537698
3-[1-(2-bromo-4-carbamoylphenyl)piperidin-4-yl]propanoic acid
CID 82785371
2-bromo-3-fluoro-4-[3-(methylamino)pyrrolidin-1-yl]benzonitrile
CID 107537748
3-[1-(2-cyano-6-methylphenyl)piperidin-4-yl]propanoic acid
CID 107106077
2-bromo-3-fluoro-4-(1,4-oxazepan-4-yl)benzonitrile
CID 107533633

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-bromo-4-cyano-2-fluorophenyl)piperidin-4-yl]propanoic acid?
The IUPAC name of 3-[1-(3-bromo-4-cyano-2-fluorophenyl)piperidin-4-yl]propanoic acid (CID 107532828) is 3-[1-(3-bromo-4-cyano-2-fluorophenyl)piperidin-4-yl]propanoic acid.
What is the SMILES notation for 3-[1-(3-bromo-4-cyano-2-fluorophenyl)piperidin-4-yl]propanoic acid?
The canonical SMILES for 3-[1-(3-bromo-4-cyano-2-fluorophenyl)piperidin-4-yl]propanoic acid is N#Cc1ccc(N2CCC(CCC(=O)O)CC2)c(F)c1Br.
What is the InChIKey of 3-[1-(3-bromo-4-cyano-2-fluorophenyl)piperidin-4-yl]propanoic acid?
The InChIKey is RVGJPVRNSVFODE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrFN2O2/c16-14-11(9-18)2-3-12(15(14)17)19-7-5-10(6-8-19)1-4-13(20)21/h2-3,10H,1,4-8H2,(H,20,21).
What are the key properties of 3-[1-(3-bromo-4-cyano-2-fluorophenyl)piperidin-4-yl]propanoic acid?
3-[1-(3-bromo-4-cyano-2-fluorophenyl)piperidin-4-yl]propanoic acid has a molecular weight of 355.21 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-bromo-4-cyano-2-fluorophenyl)piperidin-4-yl]propanoic acid is sourced from PubChem (CID 107532828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).