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

C16H17F3N2O4 — CID 66880128

IUPACacetic acid;[1-(2-cyanophenyl)piperidin-4-yl] 2,2,2-trifluoroacetate
SMILESCC(=O)O.N#Cc1ccccc1N1CCC(OC(=O)C(F)(F)F)CC1
InChIInChI=1S/C14H13F3N2O2.C2H4O2/c15-14(16,17)13(20)21-11-5-7-19(8-6-11)12-4-2-1-3-10(12)9-18;1-2(3)4/h1-4,11H,5-8H2;1H3,(H,3,4)
InChIKeyAPFPUKKJAMNDHQ-UHFFFAOYSA-N
MW358.32 g/mol
LogP2.72
Rot. Bonds2

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

acetic acid;[1-(2-cyanophenyl)piperidin-4-yl] 2,2,2-trifluoroacetate (PubChem CID 66880128) has the molecular formula C16H17F3N2O4 and a molecular weight of 358.32 g/mol. Its IUPAC name is acetic acid;[1-(2-cyanophenyl)piperidin-4-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Nameacetic acid;[1-(2-cyanophenyl)piperidin-4-yl] 2,2,2-trifluoroacetate
PubChem CID66880128
Molecular FormulaC16H17F3N2O4
Molecular Weight358.32 g/mol
Exact Mass358.11
IUPAC Nameacetic acid;[1-(2-cyanophenyl)piperidin-4-yl] 2,2,2-trifluoroacetate
SMILESCC(=O)O.N#Cc1ccccc1N1CCC(OC(=O)C(F)(F)F)CC1
InChIInChI=1S/C14H13F3N2O2.C2H4O2/c15-14(16,17)13(20)21-11-5-7-19(8-6-11)12-4-2-1-3-10(12)9-18;1-2(3)4/h1-4,11H,5-8H2;1H3,(H,3,4)
InChIKeyAPFPUKKJAMNDHQ-UHFFFAOYSA-N
XLogP2.72
TPSA90.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.32
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of acetic acid;[1-(2-cyanophenyl)piperidin-4-yl] 2,2,2-trifluoroacetate?
The IUPAC name of acetic acid;[1-(2-cyanophenyl)piperidin-4-yl] 2,2,2-trifluoroacetate (CID 66880128) is acetic acid;[1-(2-cyanophenyl)piperidin-4-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for acetic acid;[1-(2-cyanophenyl)piperidin-4-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for acetic acid;[1-(2-cyanophenyl)piperidin-4-yl] 2,2,2-trifluoroacetate is CC(=O)O.N#Cc1ccccc1N1CCC(OC(=O)C(F)(F)F)CC1.
What is the InChIKey of acetic acid;[1-(2-cyanophenyl)piperidin-4-yl] 2,2,2-trifluoroacetate?
The InChIKey is APFPUKKJAMNDHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N2O2.C2H4O2/c15-14(16,17)13(20)21-11-5-7-19(8-6-11)12-4-2-1-3-10(12)9-18;1-2(3)4/h1-4,11H,5-8H2;1H3,(H,3,4).
What are the key properties of acetic acid;[1-(2-cyanophenyl)piperidin-4-yl] 2,2,2-trifluoroacetate?
acetic acid;[1-(2-cyanophenyl)piperidin-4-yl] 2,2,2-trifluoroacetate has a molecular weight of 358.32 g/mol, XLogP of 2.72, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;[1-(2-cyanophenyl)piperidin-4-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 66880128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).