2-hydroxyethyl 4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carboxylate

C9H12F3NO3 — CID 114490825

IUPAC2-hydroxyethyl 4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESO=C(OCCO)N1CC=C(C(F)(F)F)CC1
InChIInChI=1S/C9H12F3NO3/c10-9(11,12)7-1-3-13(4-2-7)8(15)16-6-5-14/h1,14H,2-6H2
InChIKeyQCAHMTZGGAAPDB-UHFFFAOYSA-N
MW239.19 g/mol
LogP1.31
Rot. Bonds2

About 2-hydroxyethyl 4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carboxylate

2-hydroxyethyl 4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 114490825) has the molecular formula C9H12F3NO3 and a molecular weight of 239.19 g/mol. Its IUPAC name is 2-hydroxyethyl 4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Name2-hydroxyethyl 4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID114490825
Molecular FormulaC9H12F3NO3
Molecular Weight239.19 g/mol
Exact Mass239.08
IUPAC Name2-hydroxyethyl 4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESO=C(OCCO)N1CC=C(C(F)(F)F)CC1
InChIInChI=1S/C9H12F3NO3/c10-9(11,12)7-1-3-13(4-2-7)8(15)16-6-5-14/h1,14H,2-6H2
InChIKeyQCAHMTZGGAAPDB-UHFFFAOYSA-N
XLogP1.31
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.19
LogP ≤ 51.31
H-Bond Donors ≤ 51
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-hydroxyethyl 4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of 2-hydroxyethyl 4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carboxylate (CID 114490825) is 2-hydroxyethyl 4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for 2-hydroxyethyl 4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for 2-hydroxyethyl 4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carboxylate is O=C(OCCO)N1CC=C(C(F)(F)F)CC1.
What is the InChIKey of 2-hydroxyethyl 4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is QCAHMTZGGAAPDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3NO3/c10-9(11,12)7-1-3-13(4-2-7)8(15)16-6-5-14/h1,14H,2-6H2.
What are the key properties of 2-hydroxyethyl 4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
2-hydroxyethyl 4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 239.19 g/mol, XLogP of 1.31, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl 4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 114490825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).