2,2,2-trifluoroethyl 4-tert-butyl-3,6-dihydro-2H-pyridine-1-carboxylate

C12H18F3NO2 — CID 115774577

IUPAC2,2,2-trifluoroethyl 4-tert-butyl-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)C1=CCN(C(=O)OCC(F)(F)F)CC1
InChIInChI=1S/C12H18F3NO2/c1-11(2,3)9-4-6-16(7-5-9)10(17)18-8-12(13,14)15/h4H,5-8H2,1-3H3
InChIKeyDRYULMSGSDKBIR-UHFFFAOYSA-N
MW265.27 g/mol
LogP3.36
Rot. Bonds1

About 2,2,2-trifluoroethyl 4-tert-butyl-3,6-dihydro-2H-pyridine-1-carboxylate

2,2,2-trifluoroethyl 4-tert-butyl-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 115774577) has the molecular formula C12H18F3NO2 and a molecular weight of 265.27 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 4-tert-butyl-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 4-tert-butyl-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID115774577
Molecular FormulaC12H18F3NO2
Molecular Weight265.27 g/mol
Exact Mass265.13
IUPAC Name2,2,2-trifluoroethyl 4-tert-butyl-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)C1=CCN(C(=O)OCC(F)(F)F)CC1
InChIInChI=1S/C12H18F3NO2/c1-11(2,3)9-4-6-16(7-5-9)10(17)18-8-12(13,14)15/h4H,5-8H2,1-3H3
InChIKeyDRYULMSGSDKBIR-UHFFFAOYSA-N
XLogP3.36
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.27
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2,2,2-trifluoroethyl 4-tert-butyl-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of 2,2,2-trifluoroethyl 4-tert-butyl-3,6-dihydro-2H-pyridine-1-carboxylate (CID 115774577) is 2,2,2-trifluoroethyl 4-tert-butyl-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for 2,2,2-trifluoroethyl 4-tert-butyl-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for 2,2,2-trifluoroethyl 4-tert-butyl-3,6-dihydro-2H-pyridine-1-carboxylate is CC(C)(C)C1=CCN(C(=O)OCC(F)(F)F)CC1.
What is the InChIKey of 2,2,2-trifluoroethyl 4-tert-butyl-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is DRYULMSGSDKBIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3NO2/c1-11(2,3)9-4-6-16(7-5-9)10(17)18-8-12(13,14)15/h4H,5-8H2,1-3H3.
What are the key properties of 2,2,2-trifluoroethyl 4-tert-butyl-3,6-dihydro-2H-pyridine-1-carboxylate?
2,2,2-trifluoroethyl 4-tert-butyl-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 265.27 g/mol, XLogP of 3.36, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 4-tert-butyl-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 115774577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).