2,2,2-trifluoroethyl 4-(methoxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate

C10H14F3NO3 — CID 114413630

IUPAC2,2,2-trifluoroethyl 4-(methoxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCOCC1=CCN(C(=O)OCC(F)(F)F)CC1
InChIInChI=1S/C10H14F3NO3/c1-16-6-8-2-4-14(5-3-8)9(15)17-7-10(11,12)13/h2H,3-7H2,1H3
InChIKeyBTCMCWXZIARREL-UHFFFAOYSA-N
MW253.22 g/mol
LogP1.96
Rot. Bonds3

About 2,2,2-trifluoroethyl 4-(methoxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate

2,2,2-trifluoroethyl 4-(methoxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 114413630) has the molecular formula C10H14F3NO3 and a molecular weight of 253.22 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 4-(methoxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 4-(methoxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID114413630
Molecular FormulaC10H14F3NO3
Molecular Weight253.22 g/mol
Exact Mass253.09
IUPAC Name2,2,2-trifluoroethyl 4-(methoxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCOCC1=CCN(C(=O)OCC(F)(F)F)CC1
InChIInChI=1S/C10H14F3NO3/c1-16-6-8-2-4-14(5-3-8)9(15)17-7-10(11,12)13/h2H,3-7H2,1H3
InChIKeyBTCMCWXZIARREL-UHFFFAOYSA-N
XLogP1.96
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.22
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(methoxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of 2,2,2-trifluoroethyl 4-(methoxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate (CID 114413630) is 2,2,2-trifluoroethyl 4-(methoxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for 2,2,2-trifluoroethyl 4-(methoxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for 2,2,2-trifluoroethyl 4-(methoxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate is COCC1=CCN(C(=O)OCC(F)(F)F)CC1.
What is the InChIKey of 2,2,2-trifluoroethyl 4-(methoxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is BTCMCWXZIARREL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F3NO3/c1-16-6-8-2-4-14(5-3-8)9(15)17-7-10(11,12)13/h2H,3-7H2,1H3.
What are the key properties of 2,2,2-trifluoroethyl 4-(methoxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
2,2,2-trifluoroethyl 4-(methoxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 253.22 g/mol, XLogP of 1.96, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 4-(methoxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 114413630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).