[4-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl] 2,2,2-trifluoroacetate

C14H14ClF4NO2 — CID 141389818

IUPAC[4-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl] 2,2,2-trifluoroacetate
SMILESO=C(OC1(Cc2ccc(Cl)cc2F)CCNCC1)C(F)(F)F
InChIInChI=1S/C14H14ClF4NO2/c15-10-2-1-9(11(16)7-10)8-13(3-5-20-6-4-13)22-12(21)14(17,18)19/h1-2,7,20H,3-6,8H2
InChIKeyFBPWSJUEEMMALK-UHFFFAOYSA-N
MW339.72 g/mol
LogP3.25
Rot. Bonds3

About [4-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl] 2,2,2-trifluoroacetate

[4-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl] 2,2,2-trifluoroacetate (PubChem CID 141389818) has the molecular formula C14H14ClF4NO2 and a molecular weight of 339.72 g/mol. Its IUPAC name is [4-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[4-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl] 2,2,2-trifluoroacetate
PubChem CID141389818
Molecular FormulaC14H14ClF4NO2
Molecular Weight339.72 g/mol
Exact Mass339.06
IUPAC Name[4-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl] 2,2,2-trifluoroacetate
SMILESO=C(OC1(Cc2ccc(Cl)cc2F)CCNCC1)C(F)(F)F
InChIInChI=1S/C14H14ClF4NO2/c15-10-2-1-9(11(16)7-10)8-13(3-5-20-6-4-13)22-12(21)14(17,18)19/h1-2,7,20H,3-6,8H2
InChIKeyFBPWSJUEEMMALK-UHFFFAOYSA-N
XLogP3.25
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.72
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [4-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl] 2,2,2-trifluoroacetate (CID 141389818) is [4-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [4-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [4-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl] 2,2,2-trifluoroacetate is O=C(OC1(Cc2ccc(Cl)cc2F)CCNCC1)C(F)(F)F.
What is the InChIKey of [4-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl] 2,2,2-trifluoroacetate?
The InChIKey is FBPWSJUEEMMALK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClF4NO2/c15-10-2-1-9(11(16)7-10)8-13(3-5-20-6-4-13)22-12(21)14(17,18)19/h1-2,7,20H,3-6,8H2.
What are the key properties of [4-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl] 2,2,2-trifluoroacetate?
[4-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl] 2,2,2-trifluoroacetate has a molecular weight of 339.72 g/mol, XLogP of 3.25, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 141389818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).