3-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-4,4,4-trifluorobutan-2-amine

C13H23F3N2 — CID 114462066

IUPAC3-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-4,4,4-trifluorobutan-2-amine
SMILESCC(N)C(N1CC=C(C(C)(C)C)CC1)C(F)(F)F
InChIInChI=1S/C13H23F3N2/c1-9(17)11(13(14,15)16)18-7-5-10(6-8-18)12(2,3)4/h5,9,11H,6-8,17H2,1-4H3
InChIKeyDRJKWZDIWDWMJE-UHFFFAOYSA-N
MW264.33 g/mol
LogP2.94
Rot. Bonds2

About 3-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-4,4,4-trifluorobutan-2-amine

3-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-4,4,4-trifluorobutan-2-amine (PubChem CID 114462066) has the molecular formula C13H23F3N2 and a molecular weight of 264.33 g/mol. Its IUPAC name is 3-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-4,4,4-trifluorobutan-2-amine.

Molecular Properties

Compound Name3-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-4,4,4-trifluorobutan-2-amine
PubChem CID114462066
Molecular FormulaC13H23F3N2
Molecular Weight264.33 g/mol
Exact Mass264.18
IUPAC Name3-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-4,4,4-trifluorobutan-2-amine
SMILESCC(N)C(N1CC=C(C(C)(C)C)CC1)C(F)(F)F
InChIInChI=1S/C13H23F3N2/c1-9(17)11(13(14,15)16)18-7-5-10(6-8-18)12(2,3)4/h5,9,11H,6-8,17H2,1-4H3
InChIKeyDRJKWZDIWDWMJE-UHFFFAOYSA-N
XLogP2.94
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.33
LogP ≤ 52.94
H-Bond Donors ≤ 51
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 3-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-4,4,4-trifluorobutan-2-amine?
The IUPAC name of 3-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-4,4,4-trifluorobutan-2-amine (CID 114462066) is 3-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-4,4,4-trifluorobutan-2-amine.
What is the SMILES notation for 3-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-4,4,4-trifluorobutan-2-amine?
The canonical SMILES for 3-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-4,4,4-trifluorobutan-2-amine is CC(N)C(N1CC=C(C(C)(C)C)CC1)C(F)(F)F.
What is the InChIKey of 3-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-4,4,4-trifluorobutan-2-amine?
The InChIKey is DRJKWZDIWDWMJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23F3N2/c1-9(17)11(13(14,15)16)18-7-5-10(6-8-18)12(2,3)4/h5,9,11H,6-8,17H2,1-4H3.
What are the key properties of 3-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-4,4,4-trifluorobutan-2-amine?
3-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-4,4,4-trifluorobutan-2-amine has a molecular weight of 264.33 g/mol, XLogP of 2.94, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-4,4,4-trifluorobutan-2-amine is sourced from PubChem (CID 114462066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).