2,2,2-trifluoroethyl 4-pyridazin-4-ylpiperidine-1-carboxylate

C12H14F3N3O2 — CID 138049520

IUPAC2,2,2-trifluoroethyl 4-pyridazin-4-ylpiperidine-1-carboxylate
SMILESO=C(OCC(F)(F)F)N1CCC(c2ccnnc2)CC1
InChIInChI=1S/C12H14F3N3O2/c13-12(14,15)8-20-11(19)18-5-2-9(3-6-18)10-1-4-16-17-7-10/h1,4,7,9H,2-3,5-6,8H2
InChIKeyQSDLTPLPDCUZIT-UHFFFAOYSA-N
MW289.26 g/mol
LogP2.35
Rot. Bonds2

About 2,2,2-trifluoroethyl 4-pyridazin-4-ylpiperidine-1-carboxylate

2,2,2-trifluoroethyl 4-pyridazin-4-ylpiperidine-1-carboxylate (PubChem CID 138049520) has the molecular formula C12H14F3N3O2 and a molecular weight of 289.26 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 4-pyridazin-4-ylpiperidine-1-carboxylate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 4-pyridazin-4-ylpiperidine-1-carboxylate
PubChem CID138049520
Molecular FormulaC12H14F3N3O2
Molecular Weight289.26 g/mol
Exact Mass289.10
IUPAC Name2,2,2-trifluoroethyl 4-pyridazin-4-ylpiperidine-1-carboxylate
SMILESO=C(OCC(F)(F)F)N1CCC(c2ccnnc2)CC1
InChIInChI=1S/C12H14F3N3O2/c13-12(14,15)8-20-11(19)18-5-2-9(3-6-18)10-1-4-16-17-7-10/h1,4,7,9H,2-3,5-6,8H2
InChIKeyQSDLTPLPDCUZIT-UHFFFAOYSA-N
XLogP2.35
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.26
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-(2,2,2-trifluoroethoxycarbonyl)piperidin-4-yl]acetic acid
CID 79609155
2,2,2-trifluoroethyl azepane-1-carboxylate
CID 65168312
2,2,2-trifluoroethyl 3-methylpyrrolidine-1-carboxylate
CID 62734498
2,2,2-trifluoroethyl 4-[1-(5-fluoro-2-methylpyrimidin-4-yl)piperidin-4-yl]piperidine-1-carboxylate
CID 59252370
2,2,2-trifluoroethyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate
CID 47085107
ethyl 4-(4-pyridin-4-ylpiperidin-1-yl)piperidine-1-carboxylate
CID 78318993
2,2,2-trifluoroethyl 4-[(2-chlorophenyl)carbamoyl]piperidine-1-carboxylate
CID 46680523
2,2,2-trifluoroethyl 4-[4-(2-anilino-2-oxoethyl)piperazine-1-carbonyl]piperidine-1-carboxylate
CID 32695486
2,2,2-trifluoroethyl 4-[[4-(difluoromethoxy)phenyl]methylcarbamoyl]piperidine-1-carboxylate
CID 46532378
2,2,2-trifluoroethyl 4-(2-hydroxyphenyl)piperazine-1-carboxylate
CID 65173274
2,2,2-trifluoroethyl 4-(ethylcarbamoyl)piperidine-1-carboxylate
CID 60706892
2,2,2-trifluoroethyl 4-(1,3-benzothiazol-2-ylcarbamoyl)piperidine-1-carboxylate
CID 17491150

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 4-pyridazin-4-ylpiperidine-1-carboxylate?
The IUPAC name of 2,2,2-trifluoroethyl 4-pyridazin-4-ylpiperidine-1-carboxylate (CID 138049520) is 2,2,2-trifluoroethyl 4-pyridazin-4-ylpiperidine-1-carboxylate.
What is the SMILES notation for 2,2,2-trifluoroethyl 4-pyridazin-4-ylpiperidine-1-carboxylate?
The canonical SMILES for 2,2,2-trifluoroethyl 4-pyridazin-4-ylpiperidine-1-carboxylate is O=C(OCC(F)(F)F)N1CCC(c2ccnnc2)CC1.
What is the InChIKey of 2,2,2-trifluoroethyl 4-pyridazin-4-ylpiperidine-1-carboxylate?
The InChIKey is QSDLTPLPDCUZIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N3O2/c13-12(14,15)8-20-11(19)18-5-2-9(3-6-18)10-1-4-16-17-7-10/h1,4,7,9H,2-3,5-6,8H2.
What are the key properties of 2,2,2-trifluoroethyl 4-pyridazin-4-ylpiperidine-1-carboxylate?
2,2,2-trifluoroethyl 4-pyridazin-4-ylpiperidine-1-carboxylate has a molecular weight of 289.26 g/mol, XLogP of 2.35, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 4-pyridazin-4-ylpiperidine-1-carboxylate is sourced from PubChem (CID 138049520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).