(4-ethynyl-4-fluoropiperidin-1-yl) 2,2,2-trifluoroacetate

C9H9F4NO2 — CID 171774509

IUPAC(4-ethynyl-4-fluoropiperidin-1-yl) 2,2,2-trifluoroacetate
SMILESC#CC1(F)CCN(OC(=O)C(F)(F)F)CC1
InChIInChI=1S/C9H9F4NO2/c1-2-8(10)3-5-14(6-4-8)16-7(15)9(11,12)13/h1H,3-6H2
InChIKeyRMSBEHJYEJWDNR-UHFFFAOYSA-N
MW239.17 g/mol
LogP1.44
Rot. Bonds1

About (4-ethynyl-4-fluoropiperidin-1-yl) 2,2,2-trifluoroacetate

(4-ethynyl-4-fluoropiperidin-1-yl) 2,2,2-trifluoroacetate (PubChem CID 171774509) has the molecular formula C9H9F4NO2 and a molecular weight of 239.17 g/mol. Its IUPAC name is (4-ethynyl-4-fluoropiperidin-1-yl) 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name(4-ethynyl-4-fluoropiperidin-1-yl) 2,2,2-trifluoroacetate
PubChem CID171774509
Molecular FormulaC9H9F4NO2
Molecular Weight239.17 g/mol
Exact Mass239.06
IUPAC Name(4-ethynyl-4-fluoropiperidin-1-yl) 2,2,2-trifluoroacetate
SMILESC#CC1(F)CCN(OC(=O)C(F)(F)F)CC1
InChIInChI=1S/C9H9F4NO2/c1-2-8(10)3-5-14(6-4-8)16-7(15)9(11,12)13/h1H,3-6H2
InChIKeyRMSBEHJYEJWDNR-UHFFFAOYSA-N
XLogP1.44
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.17
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-ethynyl-4-fluoropiperidin-1-yl) 2,2,2-trifluoroacetate?
The IUPAC name of (4-ethynyl-4-fluoropiperidin-1-yl) 2,2,2-trifluoroacetate (CID 171774509) is (4-ethynyl-4-fluoropiperidin-1-yl) 2,2,2-trifluoroacetate.
What is the SMILES notation for (4-ethynyl-4-fluoropiperidin-1-yl) 2,2,2-trifluoroacetate?
The canonical SMILES for (4-ethynyl-4-fluoropiperidin-1-yl) 2,2,2-trifluoroacetate is C#CC1(F)CCN(OC(=O)C(F)(F)F)CC1.
What is the InChIKey of (4-ethynyl-4-fluoropiperidin-1-yl) 2,2,2-trifluoroacetate?
The InChIKey is RMSBEHJYEJWDNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F4NO2/c1-2-8(10)3-5-14(6-4-8)16-7(15)9(11,12)13/h1H,3-6H2.
What are the key properties of (4-ethynyl-4-fluoropiperidin-1-yl) 2,2,2-trifluoroacetate?
(4-ethynyl-4-fluoropiperidin-1-yl) 2,2,2-trifluoroacetate has a molecular weight of 239.17 g/mol, XLogP of 1.44, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethynyl-4-fluoropiperidin-1-yl) 2,2,2-trifluoroacetate is sourced from PubChem (CID 171774509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).