(4-amino-3-methyloxolan-3-yl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone

C12H17F3N2O2 — CID 114489865

IUPAC(4-amino-3-methyloxolan-3-yl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
SMILESCC1(C(=O)N2CC=C(C(F)(F)F)CC2)COCC1N
InChIInChI=1S/C12H17F3N2O2/c1-11(7-19-6-9(11)16)10(18)17-4-2-8(3-5-17)12(13,14)15/h2,9H,3-7,16H2,1H3
InChIKeyLYINFCBZEWAWGO-UHFFFAOYSA-N
MW278.27 g/mol
LogP1.07
Rot. Bonds1

About (4-amino-3-methyloxolan-3-yl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone

(4-amino-3-methyloxolan-3-yl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone (PubChem CID 114489865) has the molecular formula C12H17F3N2O2 and a molecular weight of 278.27 g/mol. Its IUPAC name is (4-amino-3-methyloxolan-3-yl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone.

Molecular Properties

Compound Name(4-amino-3-methyloxolan-3-yl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
PubChem CID114489865
Molecular FormulaC12H17F3N2O2
Molecular Weight278.27 g/mol
Exact Mass278.12
IUPAC Name(4-amino-3-methyloxolan-3-yl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
SMILESCC1(C(=O)N2CC=C(C(F)(F)F)CC2)COCC1N
InChIInChI=1S/C12H17F3N2O2/c1-11(7-19-6-9(11)16)10(18)17-4-2-8(3-5-17)12(13,14)15/h2,9H,3-7,16H2,1H3
InChIKeyLYINFCBZEWAWGO-UHFFFAOYSA-N
XLogP1.07
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.27
LogP ≤ 51.07
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 (4-amino-3-methyloxolan-3-yl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone?
The IUPAC name of (4-amino-3-methyloxolan-3-yl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone (CID 114489865) is (4-amino-3-methyloxolan-3-yl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone.
What is the SMILES notation for (4-amino-3-methyloxolan-3-yl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone?
The canonical SMILES for (4-amino-3-methyloxolan-3-yl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone is CC1(C(=O)N2CC=C(C(F)(F)F)CC2)COCC1N.
What is the InChIKey of (4-amino-3-methyloxolan-3-yl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone?
The InChIKey is LYINFCBZEWAWGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N2O2/c1-11(7-19-6-9(11)16)10(18)17-4-2-8(3-5-17)12(13,14)15/h2,9H,3-7,16H2,1H3.
What are the key properties of (4-amino-3-methyloxolan-3-yl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone?
(4-amino-3-methyloxolan-3-yl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone has a molecular weight of 278.27 g/mol, XLogP of 1.07, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-3-methyloxolan-3-yl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone is sourced from PubChem (CID 114489865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).