2-[1-(4-cyanophenyl)piperidin-4-yl]acetic acid;2,2,2-trifluoroacetic acid

C16H17F3N2O4 — CID 66880728

IUPAC2-[1-(4-cyanophenyl)piperidin-4-yl]acetic acid;2,2,2-trifluoroacetic acid
SMILESN#Cc1ccc(N2CCC(CC(=O)O)CC2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H16N2O2.C2HF3O2/c15-10-12-1-3-13(4-2-12)16-7-5-11(6-8-16)9-14(17)18;3-2(4,5)1(6)7/h1-4,11H,5-9H2,(H,17,18);(H,6,7)
InChIKeyIUJBCZHPPOAIQW-UHFFFAOYSA-N
MW358.32 g/mol
LogP2.88
Rot. Bonds3

About 2-[1-(4-cyanophenyl)piperidin-4-yl]acetic acid;2,2,2-trifluoroacetic acid

2-[1-(4-cyanophenyl)piperidin-4-yl]acetic acid;2,2,2-trifluoroacetic acid (PubChem CID 66880728) has the molecular formula C16H17F3N2O4 and a molecular weight of 358.32 g/mol. Its IUPAC name is 2-[1-(4-cyanophenyl)piperidin-4-yl]acetic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[1-(4-cyanophenyl)piperidin-4-yl]acetic acid;2,2,2-trifluoroacetic acid
PubChem CID66880728
Molecular FormulaC16H17F3N2O4
Molecular Weight358.32 g/mol
Exact Mass358.11
IUPAC Name2-[1-(4-cyanophenyl)piperidin-4-yl]acetic acid;2,2,2-trifluoroacetic acid
SMILESN#Cc1ccc(N2CCC(CC(=O)O)CC2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H16N2O2.C2HF3O2/c15-10-12-1-3-13(4-2-12)16-7-5-11(6-8-16)9-14(17)18;3-2(4,5)1(6)7/h1-4,11H,5-9H2,(H,17,18);(H,6,7)
InChIKeyIUJBCZHPPOAIQW-UHFFFAOYSA-N
XLogP2.88
TPSA101.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.32
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-cyanophenyl)piperidin-4-yl]acetic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[1-(4-cyanophenyl)piperidin-4-yl]acetic acid;2,2,2-trifluoroacetic acid (CID 66880728) is 2-[1-(4-cyanophenyl)piperidin-4-yl]acetic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[1-(4-cyanophenyl)piperidin-4-yl]acetic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[1-(4-cyanophenyl)piperidin-4-yl]acetic acid;2,2,2-trifluoroacetic acid is N#Cc1ccc(N2CCC(CC(=O)O)CC2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[1-(4-cyanophenyl)piperidin-4-yl]acetic acid;2,2,2-trifluoroacetic acid?
The InChIKey is IUJBCZHPPOAIQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2.C2HF3O2/c15-10-12-1-3-13(4-2-12)16-7-5-11(6-8-16)9-14(17)18;3-2(4,5)1(6)7/h1-4,11H,5-9H2,(H,17,18);(H,6,7).
What are the key properties of 2-[1-(4-cyanophenyl)piperidin-4-yl]acetic acid;2,2,2-trifluoroacetic acid?
2-[1-(4-cyanophenyl)piperidin-4-yl]acetic acid;2,2,2-trifluoroacetic acid has a molecular weight of 358.32 g/mol, XLogP of 2.88, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-cyanophenyl)piperidin-4-yl]acetic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 66880728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).