1,2,3,6-tetrahydropyridin-3-yl 2,2,2-trifluoroacetate

C7H8F3NO2 — CID 146628719

IUPAC1,2,3,6-tetrahydropyridin-3-yl 2,2,2-trifluoroacetate
SMILESO=C(OC1C=CCNC1)C(F)(F)F
InChIInChI=1S/C7H8F3NO2/c8-7(9,10)6(12)13-5-2-1-3-11-4-5/h1-2,5,11H,3-4H2
InChIKeyBZOHKRVELRJFNR-UHFFFAOYSA-N
MW195.14 g/mol
LogP0.62
Rot. Bonds1

About 1,2,3,6-tetrahydropyridin-3-yl 2,2,2-trifluoroacetate

1,2,3,6-tetrahydropyridin-3-yl 2,2,2-trifluoroacetate (PubChem CID 146628719) has the molecular formula C7H8F3NO2 and a molecular weight of 195.14 g/mol. Its IUPAC name is 1,2,3,6-tetrahydropyridin-3-yl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name1,2,3,6-tetrahydropyridin-3-yl 2,2,2-trifluoroacetate
PubChem CID146628719
Molecular FormulaC7H8F3NO2
Molecular Weight195.14 g/mol
Exact Mass195.05
IUPAC Name1,2,3,6-tetrahydropyridin-3-yl 2,2,2-trifluoroacetate
SMILESO=C(OC1C=CCNC1)C(F)(F)F
InChIInChI=1S/C7H8F3NO2/c8-7(9,10)6(12)13-5-2-1-3-11-4-5/h1-2,5,11H,3-4H2
InChIKeyBZOHKRVELRJFNR-UHFFFAOYSA-N
XLogP0.62
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.14
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,6-tetrahydropyridin-3-yl 2,2,2-trifluoroacetate?
The IUPAC name of 1,2,3,6-tetrahydropyridin-3-yl 2,2,2-trifluoroacetate (CID 146628719) is 1,2,3,6-tetrahydropyridin-3-yl 2,2,2-trifluoroacetate.
What is the SMILES notation for 1,2,3,6-tetrahydropyridin-3-yl 2,2,2-trifluoroacetate?
The canonical SMILES for 1,2,3,6-tetrahydropyridin-3-yl 2,2,2-trifluoroacetate is O=C(OC1C=CCNC1)C(F)(F)F.
What is the InChIKey of 1,2,3,6-tetrahydropyridin-3-yl 2,2,2-trifluoroacetate?
The InChIKey is BZOHKRVELRJFNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8F3NO2/c8-7(9,10)6(12)13-5-2-1-3-11-4-5/h1-2,5,11H,3-4H2.
What are the key properties of 1,2,3,6-tetrahydropyridin-3-yl 2,2,2-trifluoroacetate?
1,2,3,6-tetrahydropyridin-3-yl 2,2,2-trifluoroacetate has a molecular weight of 195.14 g/mol, XLogP of 0.62, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,6-tetrahydropyridin-3-yl 2,2,2-trifluoroacetate is sourced from PubChem (CID 146628719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).