[(2Z)-2-chloro-1-hydroxy-2-piperidin-3-ylideneethyl] 2,2,2-trifluoroacetate

C9H11ClF3NO3 — CID 140538008

IUPAC[(2Z)-2-chloro-1-hydroxy-2-piperidin-3-ylideneethyl] 2,2,2-trifluoroacetate
SMILESO=C(OC(O)/C(Cl)=C1\CCCNC1)C(F)(F)F
InChIInChI=1S/C9H11ClF3NO3/c10-6(5-2-1-3-14-4-5)7(15)17-8(16)9(11,12)13/h7,14-15H,1-4H2/b6-5-
InChIKeyCXRSFZPOEBDWSO-WAYWQWQTSA-N
MW273.64 g/mol
LogP1.29
Rot. Bonds2

About [(2Z)-2-chloro-1-hydroxy-2-piperidin-3-ylideneethyl] 2,2,2-trifluoroacetate

[(2Z)-2-chloro-1-hydroxy-2-piperidin-3-ylideneethyl] 2,2,2-trifluoroacetate (PubChem CID 140538008) has the molecular formula C9H11ClF3NO3 and a molecular weight of 273.64 g/mol. Its IUPAC name is [(2Z)-2-chloro-1-hydroxy-2-piperidin-3-ylideneethyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(2Z)-2-chloro-1-hydroxy-2-piperidin-3-ylideneethyl] 2,2,2-trifluoroacetate
PubChem CID140538008
Molecular FormulaC9H11ClF3NO3
Molecular Weight273.64 g/mol
Exact Mass273.04
IUPAC Name[(2Z)-2-chloro-1-hydroxy-2-piperidin-3-ylideneethyl] 2,2,2-trifluoroacetate
SMILESO=C(OC(O)/C(Cl)=C1\CCCNC1)C(F)(F)F
InChIInChI=1S/C9H11ClF3NO3/c10-6(5-2-1-3-14-4-5)7(15)17-8(16)9(11,12)13/h7,14-15H,1-4H2/b6-5-
InChIKeyCXRSFZPOEBDWSO-WAYWQWQTSA-N
XLogP1.29
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.64
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2Z)-2-chloro-2-piperidin-3-ylideneethanol;2,2,2-trifluoroacetic acid
CID 68525092
[(2Z)-2-chloro-2-piperidin-3-ylideneethyl] 2,2,2-trifluoroacetate
CID 68525095
[(2E)-2-chloro-2-piperidin-3-ylideneethyl] 2,2,2-trifluoroacetate
CID 68525099
2-Chloro-2-piperidin-3-ylideneethanol;2,2,2-trifluoroacetic acid
CID 68525103
(2-Chloro-2-piperidin-3-ylideneethyl) 2,2,2-trifluoroacetate
CID 77509370
(2-Fluoro-1-hydroxy-2-piperidin-4-ylideneethyl) 2,2,2-trifluoroacetate
CID 140492349
(1-Hydroxy-2-piperidin-4-ylidenepropyl) 2,2,2-trifluoroacetate
CID 140492350
(1-Hydroxy-2-piperidin-4-ylideneethyl) 2,2,2-trifluoroacetate
CID 140492351
[(2E)-2-fluoro-1-hydroxy-2-piperidin-3-ylideneethyl] 2,2,2-trifluoroacetate
CID 140538005
[(2Z)-2-fluoro-1-hydroxy-2-piperidin-3-ylideneethyl] 2,2,2-trifluoroacetate
CID 140538010

Frequently Asked Questions

What is the IUPAC name of [(2Z)-2-chloro-1-hydroxy-2-piperidin-3-ylideneethyl] 2,2,2-trifluoroacetate?
The IUPAC name of [(2Z)-2-chloro-1-hydroxy-2-piperidin-3-ylideneethyl] 2,2,2-trifluoroacetate (CID 140538008) is [(2Z)-2-chloro-1-hydroxy-2-piperidin-3-ylideneethyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [(2Z)-2-chloro-1-hydroxy-2-piperidin-3-ylideneethyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [(2Z)-2-chloro-1-hydroxy-2-piperidin-3-ylideneethyl] 2,2,2-trifluoroacetate is O=C(OC(O)/C(Cl)=C1\CCCNC1)C(F)(F)F.
What is the InChIKey of [(2Z)-2-chloro-1-hydroxy-2-piperidin-3-ylideneethyl] 2,2,2-trifluoroacetate?
The InChIKey is CXRSFZPOEBDWSO-WAYWQWQTSA-N. The full InChI is InChI=1S/C9H11ClF3NO3/c10-6(5-2-1-3-14-4-5)7(15)17-8(16)9(11,12)13/h7,14-15H,1-4H2/b6-5-.
What are the key properties of [(2Z)-2-chloro-1-hydroxy-2-piperidin-3-ylideneethyl] 2,2,2-trifluoroacetate?
[(2Z)-2-chloro-1-hydroxy-2-piperidin-3-ylideneethyl] 2,2,2-trifluoroacetate has a molecular weight of 273.64 g/mol, XLogP of 1.29, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2Z)-2-chloro-1-hydroxy-2-piperidin-3-ylideneethyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 140538008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).