acetic acid;[1-(3-chloro-2-cyanophenyl)piperidin-4-yl] 2,2,2-trifluoroacetate

C16H16ClF3N2O4 — CID 66881113

IUPACacetic acid;[1-(3-chloro-2-cyanophenyl)piperidin-4-yl] 2,2,2-trifluoroacetate
SMILESCC(=O)O.N#Cc1c(Cl)cccc1N1CCC(OC(=O)C(F)(F)F)CC1
InChIInChI=1S/C14H12ClF3N2O2.C2H4O2/c15-11-2-1-3-12(10(11)8-19)20-6-4-9(5-7-20)22-13(21)14(16,17)18;1-2(3)4/h1-3,9H,4-7H2;1H3,(H,3,4)
InChIKeyYVXFQOKBWRLQKZ-UHFFFAOYSA-N
MW392.76 g/mol
LogP3.38
Rot. Bonds2

About acetic acid;[1-(3-chloro-2-cyanophenyl)piperidin-4-yl] 2,2,2-trifluoroacetate

acetic acid;[1-(3-chloro-2-cyanophenyl)piperidin-4-yl] 2,2,2-trifluoroacetate (PubChem CID 66881113) has the molecular formula C16H16ClF3N2O4 and a molecular weight of 392.76 g/mol. Its IUPAC name is acetic acid;[1-(3-chloro-2-cyanophenyl)piperidin-4-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Nameacetic acid;[1-(3-chloro-2-cyanophenyl)piperidin-4-yl] 2,2,2-trifluoroacetate
PubChem CID66881113
Molecular FormulaC16H16ClF3N2O4
Molecular Weight392.76 g/mol
Exact Mass392.08
IUPAC Nameacetic acid;[1-(3-chloro-2-cyanophenyl)piperidin-4-yl] 2,2,2-trifluoroacetate
SMILESCC(=O)O.N#Cc1c(Cl)cccc1N1CCC(OC(=O)C(F)(F)F)CC1
InChIInChI=1S/C14H12ClF3N2O2.C2H4O2/c15-11-2-1-3-12(10(11)8-19)20-6-4-9(5-7-20)22-13(21)14(16,17)18;1-2(3)4/h1-3,9H,4-7H2;1H3,(H,3,4)
InChIKeyYVXFQOKBWRLQKZ-UHFFFAOYSA-N
XLogP3.38
TPSA90.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.76
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of acetic acid;[1-(3-chloro-2-cyanophenyl)piperidin-4-yl] 2,2,2-trifluoroacetate?
The IUPAC name of acetic acid;[1-(3-chloro-2-cyanophenyl)piperidin-4-yl] 2,2,2-trifluoroacetate (CID 66881113) is acetic acid;[1-(3-chloro-2-cyanophenyl)piperidin-4-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for acetic acid;[1-(3-chloro-2-cyanophenyl)piperidin-4-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for acetic acid;[1-(3-chloro-2-cyanophenyl)piperidin-4-yl] 2,2,2-trifluoroacetate is CC(=O)O.N#Cc1c(Cl)cccc1N1CCC(OC(=O)C(F)(F)F)CC1.
What is the InChIKey of acetic acid;[1-(3-chloro-2-cyanophenyl)piperidin-4-yl] 2,2,2-trifluoroacetate?
The InChIKey is YVXFQOKBWRLQKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClF3N2O2.C2H4O2/c15-11-2-1-3-12(10(11)8-19)20-6-4-9(5-7-20)22-13(21)14(16,17)18;1-2(3)4/h1-3,9H,4-7H2;1H3,(H,3,4).
What are the key properties of acetic acid;[1-(3-chloro-2-cyanophenyl)piperidin-4-yl] 2,2,2-trifluoroacetate?
acetic acid;[1-(3-chloro-2-cyanophenyl)piperidin-4-yl] 2,2,2-trifluoroacetate has a molecular weight of 392.76 g/mol, XLogP of 3.38, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;[1-(3-chloro-2-cyanophenyl)piperidin-4-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 66881113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).