2-[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidin-4-yl]oxyacetic acid

C15H15F3N2O3 — CID 118525294

IUPAC2-[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidin-4-yl]oxyacetic acid
SMILESN#Cc1ccc(N2CCC(OCC(=O)O)CC2)cc1C(F)(F)F
InChIInChI=1S/C15H15F3N2O3/c16-15(17,18)13-7-11(2-1-10(13)8-19)20-5-3-12(4-6-20)23-9-14(21)22/h1-2,7,12H,3-6,9H2,(H,21,22)
InChIKeyBMDGCRCLXUMUGD-UHFFFAOYSA-N
MW328.29 g/mol
LogP2.65
Rot. Bonds4

About 2-[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidin-4-yl]oxyacetic acid

2-[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidin-4-yl]oxyacetic acid (PubChem CID 118525294) has the molecular formula C15H15F3N2O3 and a molecular weight of 328.29 g/mol. Its IUPAC name is 2-[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidin-4-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidin-4-yl]oxyacetic acid
PubChem CID118525294
Molecular FormulaC15H15F3N2O3
Molecular Weight328.29 g/mol
Exact Mass328.10
IUPAC Name2-[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidin-4-yl]oxyacetic acid
SMILESN#Cc1ccc(N2CCC(OCC(=O)O)CC2)cc1C(F)(F)F
InChIInChI=1S/C15H15F3N2O3/c16-15(17,18)13-7-11(2-1-10(13)8-19)20-5-3-12(4-6-20)23-9-14(21)22/h1-2,7,12H,3-6,9H2,(H,21,22)
InChIKeyBMDGCRCLXUMUGD-UHFFFAOYSA-N
XLogP2.65
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.29
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 2-[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidin-4-yl]oxyacetate;2-[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidin-4-yl]oxyacetic acid
CID 161218067
2-[[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidin-4-yl]-ethylamino]acetic acid
CID 122062329
4-[4-(hydroxymethyl)piperidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 43320702
4-[4-[2-oxo-2-[4-[5-(trifluoromethylsulfanyl)-1,3-benzothiazol-2-yl]piperazin-1-yl]ethoxy]piperidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 146230569
4-(azepan-1-yl)-2-(trifluoromethyl)benzonitrile
CID 43320619
ethyl 1-[4-cyano-3-(trifluoromethyl)phenyl]-3-hydroxypiperidine-4-carboxylate
CID 155926288
4-(1-oxo-1,4-thiazinan-4-yl)-2-(trifluoromethyl)benzonitrile
CID 60584985
4-(4-hydroxy-3,3-dimethylpiperidin-1-yl)-2-(trifluoromethyl)benzonitrile
CID 138991932
4-(1,1-dioxo-1,4-thiazinan-4-yl)-2-(trifluoromethyl)benzonitrile
CID 43581814
4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 43592139
4-thiomorpholin-4-yl-2-(trifluoromethyl)benzonitrile
CID 43138542
2-[1-[(2-cyano-5-fluorophenyl)methyl]piperidin-4-yl]oxyacetic acid
CID 64763359

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidin-4-yl]oxyacetic acid?
The IUPAC name of 2-[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidin-4-yl]oxyacetic acid (CID 118525294) is 2-[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidin-4-yl]oxyacetic acid.
What is the SMILES notation for 2-[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidin-4-yl]oxyacetic acid?
The canonical SMILES for 2-[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidin-4-yl]oxyacetic acid is N#Cc1ccc(N2CCC(OCC(=O)O)CC2)cc1C(F)(F)F.
What is the InChIKey of 2-[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidin-4-yl]oxyacetic acid?
The InChIKey is BMDGCRCLXUMUGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3N2O3/c16-15(17,18)13-7-11(2-1-10(13)8-19)20-5-3-12(4-6-20)23-9-14(21)22/h1-2,7,12H,3-6,9H2,(H,21,22).
What are the key properties of 2-[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidin-4-yl]oxyacetic acid?
2-[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidin-4-yl]oxyacetic acid has a molecular weight of 328.29 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidin-4-yl]oxyacetic acid is sourced from PubChem (CID 118525294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).