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

C16H14ClF3N2O3 — CID 87188967

IUPAC[2-[1-(3-chloro-2-cyanophenyl)piperidin-4-yl]acetyl] 2,2,2-trifluoroacetate
SMILESN#Cc1c(Cl)cccc1N1CCC(CC(=O)OC(=O)C(F)(F)F)CC1
InChIInChI=1S/C16H14ClF3N2O3/c17-12-2-1-3-13(11(12)9-21)22-6-4-10(5-7-22)8-14(23)25-15(24)16(18,19)20/h1-3,10H,4-8H2
InChIKeyOFPFRZSCYUOBQK-UHFFFAOYSA-N
MW374.75 g/mol
LogP3.45
Rot. Bonds3

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

[2-[1-(3-chloro-2-cyanophenyl)piperidin-4-yl]acetyl] 2,2,2-trifluoroacetate (PubChem CID 87188967) has the molecular formula C16H14ClF3N2O3 and a molecular weight of 374.75 g/mol. Its IUPAC name is [2-[1-(3-chloro-2-cyanophenyl)piperidin-4-yl]acetyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[2-[1-(3-chloro-2-cyanophenyl)piperidin-4-yl]acetyl] 2,2,2-trifluoroacetate
PubChem CID87188967
Molecular FormulaC16H14ClF3N2O3
Molecular Weight374.75 g/mol
Exact Mass374.06
IUPAC Name[2-[1-(3-chloro-2-cyanophenyl)piperidin-4-yl]acetyl] 2,2,2-trifluoroacetate
SMILESN#Cc1c(Cl)cccc1N1CCC(CC(=O)OC(=O)C(F)(F)F)CC1
InChIInChI=1S/C16H14ClF3N2O3/c17-12-2-1-3-13(11(12)9-21)22-6-4-10(5-7-22)8-14(23)25-15(24)16(18,19)20/h1-3,10H,4-8H2
InChIKeyOFPFRZSCYUOBQK-UHFFFAOYSA-N
XLogP3.45
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.75
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[1-(3-chloro-2-cyanophenyl)piperidin-4-yl]acetyl] 2,2,2-trifluoroacetate?
The IUPAC name of [2-[1-(3-chloro-2-cyanophenyl)piperidin-4-yl]acetyl] 2,2,2-trifluoroacetate (CID 87188967) is [2-[1-(3-chloro-2-cyanophenyl)piperidin-4-yl]acetyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [2-[1-(3-chloro-2-cyanophenyl)piperidin-4-yl]acetyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [2-[1-(3-chloro-2-cyanophenyl)piperidin-4-yl]acetyl] 2,2,2-trifluoroacetate is N#Cc1c(Cl)cccc1N1CCC(CC(=O)OC(=O)C(F)(F)F)CC1.
What is the InChIKey of [2-[1-(3-chloro-2-cyanophenyl)piperidin-4-yl]acetyl] 2,2,2-trifluoroacetate?
The InChIKey is OFPFRZSCYUOBQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClF3N2O3/c17-12-2-1-3-13(11(12)9-21)22-6-4-10(5-7-22)8-14(23)25-15(24)16(18,19)20/h1-3,10H,4-8H2.
What are the key properties of [2-[1-(3-chloro-2-cyanophenyl)piperidin-4-yl]acetyl] 2,2,2-trifluoroacetate?
[2-[1-(3-chloro-2-cyanophenyl)piperidin-4-yl]acetyl] 2,2,2-trifluoroacetate has a molecular weight of 374.75 g/mol, XLogP of 3.45, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(3-chloro-2-cyanophenyl)piperidin-4-yl]acetyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 87188967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).