ethane;2,2,2-trifluoroethyl 4-methyl-3,6-dihydro-2H-pyridine-1-carboxylate

C11H18F3NO2 — CID 144802343

IUPACethane;2,2,2-trifluoroethyl 4-methyl-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC.CC1=CCN(C(=O)OCC(F)(F)F)CC1
InChIInChI=1S/C9H12F3NO2.C2H6/c1-7-2-4-13(5-3-7)8(14)15-6-9(10,11)12;1-2/h2H,3-6H2,1H3;1-2H3
InChIKeyASUDHYJIZBPFDY-UHFFFAOYSA-N
MW253.26 g/mol
LogP3.36
Rot. Bonds1

About ethane;2,2,2-trifluoroethyl 4-methyl-3,6-dihydro-2H-pyridine-1-carboxylate

ethane;2,2,2-trifluoroethyl 4-methyl-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 144802343) has the molecular formula C11H18F3NO2 and a molecular weight of 253.26 g/mol. Its IUPAC name is ethane;2,2,2-trifluoroethyl 4-methyl-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nameethane;2,2,2-trifluoroethyl 4-methyl-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID144802343
Molecular FormulaC11H18F3NO2
Molecular Weight253.26 g/mol
Exact Mass253.13
IUPAC Nameethane;2,2,2-trifluoroethyl 4-methyl-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC.CC1=CCN(C(=O)OCC(F)(F)F)CC1
InChIInChI=1S/C9H12F3NO2.C2H6/c1-7-2-4-13(5-3-7)8(14)15-6-9(10,11)12;1-2/h2H,3-6H2,1H3;1-2H3
InChIKeyASUDHYJIZBPFDY-UHFFFAOYSA-N
XLogP3.36
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.26
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 ethane;2,2,2-trifluoroethyl 4-methyl-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of ethane;2,2,2-trifluoroethyl 4-methyl-3,6-dihydro-2H-pyridine-1-carboxylate (CID 144802343) is ethane;2,2,2-trifluoroethyl 4-methyl-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for ethane;2,2,2-trifluoroethyl 4-methyl-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for ethane;2,2,2-trifluoroethyl 4-methyl-3,6-dihydro-2H-pyridine-1-carboxylate is CC.CC1=CCN(C(=O)OCC(F)(F)F)CC1.
What is the InChIKey of ethane;2,2,2-trifluoroethyl 4-methyl-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is ASUDHYJIZBPFDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3NO2.C2H6/c1-7-2-4-13(5-3-7)8(14)15-6-9(10,11)12;1-2/h2H,3-6H2,1H3;1-2H3.
What are the key properties of ethane;2,2,2-trifluoroethyl 4-methyl-3,6-dihydro-2H-pyridine-1-carboxylate?
ethane;2,2,2-trifluoroethyl 4-methyl-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 253.26 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 ethane;2,2,2-trifluoroethyl 4-methyl-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 144802343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).