(2,2,2-trifluoroacetyl) 4-fluoropiperidine-4-carboxylate

C8H9F4NO3 — CID 174230111

IUPAC(2,2,2-trifluoroacetyl) 4-fluoropiperidine-4-carboxylate
SMILESO=C(OC(=O)C1(F)CCNCC1)C(F)(F)F
InChIInChI=1S/C8H9F4NO3/c9-7(1-3-13-4-2-7)5(14)16-6(15)8(10,11)12/h13H,1-4H2
InChIKeyWIVNEQKNAFPKMF-UHFFFAOYSA-N
MW243.16 g/mol
LogP0.71
Rot. Bonds1

About (2,2,2-trifluoroacetyl) 4-fluoropiperidine-4-carboxylate

(2,2,2-trifluoroacetyl) 4-fluoropiperidine-4-carboxylate (PubChem CID 174230111) has the molecular formula C8H9F4NO3 and a molecular weight of 243.16 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) 4-fluoropiperidine-4-carboxylate.

Molecular Properties

Compound Name(2,2,2-trifluoroacetyl) 4-fluoropiperidine-4-carboxylate
PubChem CID174230111
Molecular FormulaC8H9F4NO3
Molecular Weight243.16 g/mol
Exact Mass243.05
IUPAC Name(2,2,2-trifluoroacetyl) 4-fluoropiperidine-4-carboxylate
SMILESO=C(OC(=O)C1(F)CCNCC1)C(F)(F)F
InChIInChI=1S/C8H9F4NO3/c9-7(1-3-13-4-2-7)5(14)16-6(15)8(10,11)12/h13H,1-4H2
InChIKeyWIVNEQKNAFPKMF-UHFFFAOYSA-N
XLogP0.71
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.16
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2,2,2-trifluoroacetyl) 4-(2,3-dimethoxyphenyl)piperidine-4-carboxylate
CID 57201917
cyclohexane;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate
CID 175538194
[(E)-1-oxo-1-(piperidin-4-ylamino)but-2-en-2-yl] 2,2,2-trifluoroacetate
CID 178118975
(2,2,2-trifluoroacetyl) imidazolidine-1-carboxylate
CID 87548960
6-azaspiro[3.4]octan-2-yl 2,2,2-trifluoroacetate
CID 155670355
4-(hydroxymethyl)piperidin-4-ol;2,2,2-trifluoroacetic acid
CID 67270916
piperazine;bis(2,2,2-trifluoroacetic acid)
CID 88726631
(3S)-3-fluoro-N-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
CID 129321060
(4-fluoropiperidin-4-yl)-pyrrolidin-1-ylmethanone;hydrochloride
CID 74890104
3-fluoropyrrolidine-3-carboxamide;hydrochloride
CID 130737034
dichloromethane;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate
CID 23148895
4-(aminomethyl)piperidin-4-ol;bis(2,2,2-trifluoroacetic acid)
CID 155165177

Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl) 4-fluoropiperidine-4-carboxylate?
The IUPAC name of (2,2,2-trifluoroacetyl) 4-fluoropiperidine-4-carboxylate (CID 174230111) is (2,2,2-trifluoroacetyl) 4-fluoropiperidine-4-carboxylate.
What is the SMILES notation for (2,2,2-trifluoroacetyl) 4-fluoropiperidine-4-carboxylate?
The canonical SMILES for (2,2,2-trifluoroacetyl) 4-fluoropiperidine-4-carboxylate is O=C(OC(=O)C1(F)CCNCC1)C(F)(F)F.
What is the InChIKey of (2,2,2-trifluoroacetyl) 4-fluoropiperidine-4-carboxylate?
The InChIKey is WIVNEQKNAFPKMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F4NO3/c9-7(1-3-13-4-2-7)5(14)16-6(15)8(10,11)12/h13H,1-4H2.
What are the key properties of (2,2,2-trifluoroacetyl) 4-fluoropiperidine-4-carboxylate?
(2,2,2-trifluoroacetyl) 4-fluoropiperidine-4-carboxylate has a molecular weight of 243.16 g/mol, XLogP of 0.71, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,2-trifluoroacetyl) 4-fluoropiperidine-4-carboxylate is sourced from PubChem (CID 174230111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).