2-[2-cyano-5-(trifluoromethyl)phenyl]-2-piperidin-4-ylacetic acid

C15H15F3N2O2 — CID 87196886

IUPAC2-[2-cyano-5-(trifluoromethyl)phenyl]-2-piperidin-4-ylacetic acid
SMILESN#Cc1ccc(C(F)(F)F)cc1C(C(=O)O)C1CCNCC1
InChIInChI=1S/C15H15F3N2O2/c16-15(17,18)11-2-1-10(8-19)12(7-11)13(14(21)22)9-3-5-20-6-4-9/h1-2,7,9,13,20H,3-6H2,(H,21,22)
InChIKeyOPBGZWCLRWWFCI-UHFFFAOYSA-N
MW312.29 g/mol
LogP2.74
Rot. Bonds3

About 2-[2-cyano-5-(trifluoromethyl)phenyl]-2-piperidin-4-ylacetic acid

2-[2-cyano-5-(trifluoromethyl)phenyl]-2-piperidin-4-ylacetic acid (PubChem CID 87196886) has the molecular formula C15H15F3N2O2 and a molecular weight of 312.29 g/mol. Its IUPAC name is 2-[2-cyano-5-(trifluoromethyl)phenyl]-2-piperidin-4-ylacetic acid.

Molecular Properties

Compound Name2-[2-cyano-5-(trifluoromethyl)phenyl]-2-piperidin-4-ylacetic acid
PubChem CID87196886
Molecular FormulaC15H15F3N2O2
Molecular Weight312.29 g/mol
Exact Mass312.11
IUPAC Name2-[2-cyano-5-(trifluoromethyl)phenyl]-2-piperidin-4-ylacetic acid
SMILESN#Cc1ccc(C(F)(F)F)cc1C(C(=O)O)C1CCNCC1
InChIInChI=1S/C15H15F3N2O2/c16-15(17,18)11-2-1-10(8-19)12(7-11)13(14(21)22)9-3-5-20-6-4-9/h1-2,7,9,13,20H,3-6H2,(H,21,22)
InChIKeyOPBGZWCLRWWFCI-UHFFFAOYSA-N
XLogP2.74
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.29
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-cyano-5-(trifluoromethyl)phenyl]-2-piperidin-4-ylacetic acid?
The IUPAC name of 2-[2-cyano-5-(trifluoromethyl)phenyl]-2-piperidin-4-ylacetic acid (CID 87196886) is 2-[2-cyano-5-(trifluoromethyl)phenyl]-2-piperidin-4-ylacetic acid.
What is the SMILES notation for 2-[2-cyano-5-(trifluoromethyl)phenyl]-2-piperidin-4-ylacetic acid?
The canonical SMILES for 2-[2-cyano-5-(trifluoromethyl)phenyl]-2-piperidin-4-ylacetic acid is N#Cc1ccc(C(F)(F)F)cc1C(C(=O)O)C1CCNCC1.
What is the InChIKey of 2-[2-cyano-5-(trifluoromethyl)phenyl]-2-piperidin-4-ylacetic acid?
The InChIKey is OPBGZWCLRWWFCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3N2O2/c16-15(17,18)11-2-1-10(8-19)12(7-11)13(14(21)22)9-3-5-20-6-4-9/h1-2,7,9,13,20H,3-6H2,(H,21,22).
What are the key properties of 2-[2-cyano-5-(trifluoromethyl)phenyl]-2-piperidin-4-ylacetic acid?
2-[2-cyano-5-(trifluoromethyl)phenyl]-2-piperidin-4-ylacetic acid has a molecular weight of 312.29 g/mol, XLogP of 2.74, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-cyano-5-(trifluoromethyl)phenyl]-2-piperidin-4-ylacetic acid is sourced from PubChem (CID 87196886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).