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

C14H12ClF3N2O2 — CID 66881114

IUPAC[1-(3-chloro-2-cyanophenyl)piperidin-4-yl] 2,2,2-trifluoroacetate
SMILESN#Cc1c(Cl)cccc1N1CCC(OC(=O)C(F)(F)F)CC1
InChIInChI=1S/C14H12ClF3N2O2/c15-11-2-1-3-12(10(11)8-19)20-6-4-9(5-7-20)22-13(21)14(16,17)18/h1-3,9H,4-7H2
InChIKeyAVKCTCNTJWCNKU-UHFFFAOYSA-N
MW332.71 g/mol
LogP3.29
Rot. Bonds2

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

[1-(3-chloro-2-cyanophenyl)piperidin-4-yl] 2,2,2-trifluoroacetate (PubChem CID 66881114) has the molecular formula C14H12ClF3N2O2 and a molecular weight of 332.71 g/mol. Its IUPAC name is [1-(3-chloro-2-cyanophenyl)piperidin-4-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[1-(3-chloro-2-cyanophenyl)piperidin-4-yl] 2,2,2-trifluoroacetate
PubChem CID66881114
Molecular FormulaC14H12ClF3N2O2
Molecular Weight332.71 g/mol
Exact Mass332.05
IUPAC Name[1-(3-chloro-2-cyanophenyl)piperidin-4-yl] 2,2,2-trifluoroacetate
SMILESN#Cc1c(Cl)cccc1N1CCC(OC(=O)C(F)(F)F)CC1
InChIInChI=1S/C14H12ClF3N2O2/c15-11-2-1-3-12(10(11)8-19)20-6-4-9(5-7-20)22-13(21)14(16,17)18/h1-3,9H,4-7H2
InChIKeyAVKCTCNTJWCNKU-UHFFFAOYSA-N
XLogP3.29
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.71
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-(3-chloro-2-cyanophenyl)piperidin-4-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [1-(3-chloro-2-cyanophenyl)piperidin-4-yl] 2,2,2-trifluoroacetate (CID 66881114) is [1-(3-chloro-2-cyanophenyl)piperidin-4-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [1-(3-chloro-2-cyanophenyl)piperidin-4-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [1-(3-chloro-2-cyanophenyl)piperidin-4-yl] 2,2,2-trifluoroacetate is N#Cc1c(Cl)cccc1N1CCC(OC(=O)C(F)(F)F)CC1.
What is the InChIKey of [1-(3-chloro-2-cyanophenyl)piperidin-4-yl] 2,2,2-trifluoroacetate?
The InChIKey is AVKCTCNTJWCNKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClF3N2O2/c15-11-2-1-3-12(10(11)8-19)20-6-4-9(5-7-20)22-13(21)14(16,17)18/h1-3,9H,4-7H2.
What are the key properties of [1-(3-chloro-2-cyanophenyl)piperidin-4-yl] 2,2,2-trifluoroacetate?
[1-(3-chloro-2-cyanophenyl)piperidin-4-yl] 2,2,2-trifluoroacetate has a molecular weight of 332.71 g/mol, XLogP of 3.29, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-chloro-2-cyanophenyl)piperidin-4-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 66881114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).