[(2E)-2-chloro-2-piperidin-3-ylideneethyl] 2,2,2-trifluoroacetate

C9H11ClF3NO2 — CID 68525099

IUPAC[(2E)-2-chloro-2-piperidin-3-ylideneethyl] 2,2,2-trifluoroacetate
SMILESO=C(OC/C(Cl)=C1/CCCNC1)C(F)(F)F
InChIInChI=1S/C9H11ClF3NO2/c10-7(6-2-1-3-14-4-6)5-16-8(15)9(11,12)13/h14H,1-5H2/b7-6+
InChIKeyGQEJNQFRESJPNJ-VOTSOKGWSA-N
MW257.64 g/mol
LogP1.97
Rot. Bonds2

About [(2E)-2-chloro-2-piperidin-3-ylideneethyl] 2,2,2-trifluoroacetate

[(2E)-2-chloro-2-piperidin-3-ylideneethyl] 2,2,2-trifluoroacetate (PubChem CID 68525099) has the molecular formula C9H11ClF3NO2 and a molecular weight of 257.64 g/mol. Its IUPAC name is [(2E)-2-chloro-2-piperidin-3-ylideneethyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(2E)-2-chloro-2-piperidin-3-ylideneethyl] 2,2,2-trifluoroacetate
PubChem CID68525099
Molecular FormulaC9H11ClF3NO2
Molecular Weight257.64 g/mol
Exact Mass257.04
IUPAC Name[(2E)-2-chloro-2-piperidin-3-ylideneethyl] 2,2,2-trifluoroacetate
SMILESO=C(OC/C(Cl)=C1/CCCNC1)C(F)(F)F
InChIInChI=1S/C9H11ClF3NO2/c10-7(6-2-1-3-14-4-6)5-16-8(15)9(11,12)13/h14H,1-5H2/b7-6+
InChIKeyGQEJNQFRESJPNJ-VOTSOKGWSA-N
XLogP1.97
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.64
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(2E)-2-chloro-2-piperidin-3-ylideneethyl] 2,2,2-trifluoroacetate?
The IUPAC name of [(2E)-2-chloro-2-piperidin-3-ylideneethyl] 2,2,2-trifluoroacetate (CID 68525099) is [(2E)-2-chloro-2-piperidin-3-ylideneethyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [(2E)-2-chloro-2-piperidin-3-ylideneethyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [(2E)-2-chloro-2-piperidin-3-ylideneethyl] 2,2,2-trifluoroacetate is O=C(OC/C(Cl)=C1/CCCNC1)C(F)(F)F.
What is the InChIKey of [(2E)-2-chloro-2-piperidin-3-ylideneethyl] 2,2,2-trifluoroacetate?
The InChIKey is GQEJNQFRESJPNJ-VOTSOKGWSA-N. The full InChI is InChI=1S/C9H11ClF3NO2/c10-7(6-2-1-3-14-4-6)5-16-8(15)9(11,12)13/h14H,1-5H2/b7-6+.
What are the key properties of [(2E)-2-chloro-2-piperidin-3-ylideneethyl] 2,2,2-trifluoroacetate?
[(2E)-2-chloro-2-piperidin-3-ylideneethyl] 2,2,2-trifluoroacetate has a molecular weight of 257.64 g/mol, XLogP of 1.97, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E)-2-chloro-2-piperidin-3-ylideneethyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 68525099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).