2,2,2-trifluoroethyl 3-(5-chloropyrimidin-2-yl)oxypiperidine-1-carboxylate

C12H13ClF3N3O3 — CID 122267285

IUPAC2,2,2-trifluoroethyl 3-(5-chloropyrimidin-2-yl)oxypiperidine-1-carboxylate
SMILESO=C(OCC(F)(F)F)N1CCCC(Oc2ncc(Cl)cn2)C1
InChIInChI=1S/C12H13ClF3N3O3/c13-8-4-17-10(18-5-8)22-9-2-1-3-19(6-9)11(20)21-7-12(14,15)16/h4-5,9H,1-3,6-7H2
InChIKeyKYNGTUKPBZOYHN-UHFFFAOYSA-N
MW339.70 g/mol
LogP2.67
Rot. Bonds3

About 2,2,2-trifluoroethyl 3-(5-chloropyrimidin-2-yl)oxypiperidine-1-carboxylate

2,2,2-trifluoroethyl 3-(5-chloropyrimidin-2-yl)oxypiperidine-1-carboxylate (PubChem CID 122267285) has the molecular formula C12H13ClF3N3O3 and a molecular weight of 339.70 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 3-(5-chloropyrimidin-2-yl)oxypiperidine-1-carboxylate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 3-(5-chloropyrimidin-2-yl)oxypiperidine-1-carboxylate
PubChem CID122267285
Molecular FormulaC12H13ClF3N3O3
Molecular Weight339.70 g/mol
Exact Mass339.06
IUPAC Name2,2,2-trifluoroethyl 3-(5-chloropyrimidin-2-yl)oxypiperidine-1-carboxylate
SMILESO=C(OCC(F)(F)F)N1CCCC(Oc2ncc(Cl)cn2)C1
InChIInChI=1S/C12H13ClF3N3O3/c13-8-4-17-10(18-5-8)22-9-2-1-3-19(6-9)11(20)21-7-12(14,15)16/h4-5,9H,1-3,6-7H2
InChIKeyKYNGTUKPBZOYHN-UHFFFAOYSA-N
XLogP2.67
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.70
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-chloro-1-[3-(5-chloropyrimidin-2-yl)oxypiperidin-1-yl]propan-1-one
CID 122259293
3-(5-chloropyrimidin-2-yl)oxy-N-prop-2-enylpiperidine-1-carboxamide
CID 122259581
[3-(5-chloropyrimidin-2-yl)oxypiperidin-1-yl]-(4-methoxyphenyl)methanone
CID 122259305
5-[3-(5-chloropyrimidin-2-yl)oxypiperidine-1-carbonyl]pyrrolidin-2-one
CID 122259236
[3-(5-bromopyrimidin-2-yl)oxypiperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 122161002
(3-chlorophenyl)-[3-(5-chloropyrimidin-2-yl)oxypiperidin-1-yl]methanone
CID 122259322
[3-(5-chloropyrimidin-2-yl)oxypiperidin-1-yl]-(4-pyrrol-1-ylphenyl)methanone
CID 119100780
[3-(5-chloropyrimidin-2-yl)oxypiperidin-1-yl]-(5-hydroxy-3-pyridinyl)methanone
CID 122267298
[3-(5-chloropyrimidin-2-yl)oxypiperidin-1-yl]-(4-morpholin-4-ylphenyl)methanone
CID 122243582
2,2,2-trifluoroethyl 3-methylpiperidine-1-carboxylate
CID 65173275
[3-(5-chloropyrimidin-2-yl)oxypiperidin-1-yl]-quinoxalin-6-ylmethanone
CID 119100812
[1-(4-chlorophenyl)cyclopentyl]-[3-(5-chloropyrimidin-2-yl)oxypiperidin-1-yl]methanone
CID 122259377

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 3-(5-chloropyrimidin-2-yl)oxypiperidine-1-carboxylate?
The IUPAC name of 2,2,2-trifluoroethyl 3-(5-chloropyrimidin-2-yl)oxypiperidine-1-carboxylate (CID 122267285) is 2,2,2-trifluoroethyl 3-(5-chloropyrimidin-2-yl)oxypiperidine-1-carboxylate.
What is the SMILES notation for 2,2,2-trifluoroethyl 3-(5-chloropyrimidin-2-yl)oxypiperidine-1-carboxylate?
The canonical SMILES for 2,2,2-trifluoroethyl 3-(5-chloropyrimidin-2-yl)oxypiperidine-1-carboxylate is O=C(OCC(F)(F)F)N1CCCC(Oc2ncc(Cl)cn2)C1.
What is the InChIKey of 2,2,2-trifluoroethyl 3-(5-chloropyrimidin-2-yl)oxypiperidine-1-carboxylate?
The InChIKey is KYNGTUKPBZOYHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClF3N3O3/c13-8-4-17-10(18-5-8)22-9-2-1-3-19(6-9)11(20)21-7-12(14,15)16/h4-5,9H,1-3,6-7H2.
What are the key properties of 2,2,2-trifluoroethyl 3-(5-chloropyrimidin-2-yl)oxypiperidine-1-carboxylate?
2,2,2-trifluoroethyl 3-(5-chloropyrimidin-2-yl)oxypiperidine-1-carboxylate has a molecular weight of 339.70 g/mol, XLogP of 2.67, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 3-(5-chloropyrimidin-2-yl)oxypiperidine-1-carboxylate is sourced from PubChem (CID 122267285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).