[5-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]oxolan-2-yl]methanamine

C12H19F3N2O — CID 114490134

IUPAC[5-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]oxolan-2-yl]methanamine
SMILESNCC1CCC(CN2CC=C(C(F)(F)F)CC2)O1
InChIInChI=1S/C12H19F3N2O/c13-12(14,15)9-3-5-17(6-4-9)8-11-2-1-10(7-16)18-11/h3,10-11H,1-2,4-8,16H2
InChIKeyQDVWKBTVYMCAJE-UHFFFAOYSA-N
MW264.29 g/mol
LogP1.69
Rot. Bonds3

About [5-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]oxolan-2-yl]methanamine

[5-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]oxolan-2-yl]methanamine (PubChem CID 114490134) has the molecular formula C12H19F3N2O and a molecular weight of 264.29 g/mol. Its IUPAC name is [5-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]oxolan-2-yl]methanamine.

Molecular Properties

Compound Name[5-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]oxolan-2-yl]methanamine
PubChem CID114490134
Molecular FormulaC12H19F3N2O
Molecular Weight264.29 g/mol
Exact Mass264.14
IUPAC Name[5-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]oxolan-2-yl]methanamine
SMILESNCC1CCC(CN2CC=C(C(F)(F)F)CC2)O1
InChIInChI=1S/C12H19F3N2O/c13-12(14,15)9-3-5-17(6-4-9)8-11-2-1-10(7-16)18-11/h3,10-11H,1-2,4-8,16H2
InChIKeyQDVWKBTVYMCAJE-UHFFFAOYSA-N
XLogP1.69
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.29
LogP ≤ 51.69
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 [5-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]oxolan-2-yl]methanamine?
The IUPAC name of [5-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]oxolan-2-yl]methanamine (CID 114490134) is [5-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]oxolan-2-yl]methanamine.
What is the SMILES notation for [5-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]oxolan-2-yl]methanamine?
The canonical SMILES for [5-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]oxolan-2-yl]methanamine is NCC1CCC(CN2CC=C(C(F)(F)F)CC2)O1.
What is the InChIKey of [5-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]oxolan-2-yl]methanamine?
The InChIKey is QDVWKBTVYMCAJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N2O/c13-12(14,15)9-3-5-17(6-4-9)8-11-2-1-10(7-16)18-11/h3,10-11H,1-2,4-8,16H2.
What are the key properties of [5-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]oxolan-2-yl]methanamine?
[5-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]oxolan-2-yl]methanamine has a molecular weight of 264.29 g/mol, XLogP of 1.69, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]oxolan-2-yl]methanamine is sourced from PubChem (CID 114490134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).