2-[1-[(4-cyano-2-fluorophenyl)methyl]piperidin-2-yl]acetic acid

C15H17FN2O2 — CID 61009992

IUPAC2-[1-[(4-cyano-2-fluorophenyl)methyl]piperidin-2-yl]acetic acid
SMILESN#Cc1ccc(CN2CCCCC2CC(=O)O)c(F)c1
InChIInChI=1S/C15H17FN2O2/c16-14-7-11(9-17)4-5-12(14)10-18-6-2-1-3-13(18)8-15(19)20/h4-5,7,13H,1-3,6,8,10H2,(H,19,20)
InChIKeyJVGIFNDVBPHWEB-UHFFFAOYSA-N
MW276.31 g/mol
LogP2.53
Rot. Bonds4

About 2-[1-[(4-cyano-2-fluorophenyl)methyl]piperidin-2-yl]acetic acid

2-[1-[(4-cyano-2-fluorophenyl)methyl]piperidin-2-yl]acetic acid (PubChem CID 61009992) has the molecular formula C15H17FN2O2 and a molecular weight of 276.31 g/mol. Its IUPAC name is 2-[1-[(4-cyano-2-fluorophenyl)methyl]piperidin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[(4-cyano-2-fluorophenyl)methyl]piperidin-2-yl]acetic acid
PubChem CID61009992
Molecular FormulaC15H17FN2O2
Molecular Weight276.31 g/mol
Exact Mass276.13
IUPAC Name2-[1-[(4-cyano-2-fluorophenyl)methyl]piperidin-2-yl]acetic acid
SMILESN#Cc1ccc(CN2CCCCC2CC(=O)O)c(F)c1
InChIInChI=1S/C15H17FN2O2/c16-14-7-11(9-17)4-5-12(14)10-18-6-2-1-3-13(18)8-15(19)20/h4-5,7,13H,1-3,6,8,10H2,(H,19,20)
InChIKeyJVGIFNDVBPHWEB-UHFFFAOYSA-N
XLogP2.53
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.31
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-fluoro-3-[[2-(2-oxopropyl)piperidin-1-yl]methyl]benzonitrile
CID 79539115
4-[(2-acetylpiperidin-1-yl)methyl]-3-fluorobenzonitrile
CID 55259106
2-[1-[(2-cyano-4-fluorophenyl)methyl]pyrrolidin-2-yl]acetic acid
CID 63289181
methyl 2-[1-[(4-cyano-2-methylphenyl)methyl]piperidin-2-yl]acetate
CID 114485226
4-[[(2S)-2-[(2R)-1-acetylpyrrolidin-2-yl]pyrrolidin-1-yl]methyl]-3-fluorobenzonitrile
CID 95343486
2-[1-[(5-chloro-2-fluorophenyl)methyl]pyrrolidin-2-yl]acetic acid
CID 114866950
3-fluoro-4-[[2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methyl]benzonitrile
CID 56780416
2-[4-[(4-cyano-2-fluorophenyl)methyl]-1,4-diazepan-1-yl]acetic acid
CID 62823448
3-fluoro-4-[(2-methylazetidin-1-yl)methyl]benzonitrile
CID 79687406
2-[1-[(4-fluorophenyl)methyl]piperidin-2-yl]acetic acid
CID 54899816
4-(azepan-1-ylmethyl)-3-fluorobenzonitrile
CID 24711476
2-[1-[(5-fluoro-2-hydroxyphenyl)methyl]pyrrolidin-2-yl]acetic acid
CID 107701806

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-cyano-2-fluorophenyl)methyl]piperidin-2-yl]acetic acid?
The IUPAC name of 2-[1-[(4-cyano-2-fluorophenyl)methyl]piperidin-2-yl]acetic acid (CID 61009992) is 2-[1-[(4-cyano-2-fluorophenyl)methyl]piperidin-2-yl]acetic acid.
What is the SMILES notation for 2-[1-[(4-cyano-2-fluorophenyl)methyl]piperidin-2-yl]acetic acid?
The canonical SMILES for 2-[1-[(4-cyano-2-fluorophenyl)methyl]piperidin-2-yl]acetic acid is N#Cc1ccc(CN2CCCCC2CC(=O)O)c(F)c1.
What is the InChIKey of 2-[1-[(4-cyano-2-fluorophenyl)methyl]piperidin-2-yl]acetic acid?
The InChIKey is JVGIFNDVBPHWEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN2O2/c16-14-7-11(9-17)4-5-12(14)10-18-6-2-1-3-13(18)8-15(19)20/h4-5,7,13H,1-3,6,8,10H2,(H,19,20).
What are the key properties of 2-[1-[(4-cyano-2-fluorophenyl)methyl]piperidin-2-yl]acetic acid?
2-[1-[(4-cyano-2-fluorophenyl)methyl]piperidin-2-yl]acetic acid has a molecular weight of 276.31 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-cyano-2-fluorophenyl)methyl]piperidin-2-yl]acetic acid is sourced from PubChem (CID 61009992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).