3-(tert-butylamino)-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one

C13H21F3N2O — CID 114489807

IUPAC3-(tert-butylamino)-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
SMILESCC(C)(C)NCCC(=O)N1CC=C(C(F)(F)F)CC1
InChIInChI=1S/C13H21F3N2O/c1-12(2,3)17-7-4-11(19)18-8-5-10(6-9-18)13(14,15)16/h5,17H,4,6-9H2,1-3H3
InChIKeyYZXLKERBUJZLLU-UHFFFAOYSA-N
MW278.32 g/mol
LogP2.49
Rot. Bonds3

About 3-(tert-butylamino)-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one

3-(tert-butylamino)-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one (PubChem CID 114489807) has the molecular formula C13H21F3N2O and a molecular weight of 278.32 g/mol. Its IUPAC name is 3-(tert-butylamino)-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(tert-butylamino)-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
PubChem CID114489807
Molecular FormulaC13H21F3N2O
Molecular Weight278.32 g/mol
Exact Mass278.16
IUPAC Name3-(tert-butylamino)-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
SMILESCC(C)(C)NCCC(=O)N1CC=C(C(F)(F)F)CC1
InChIInChI=1S/C13H21F3N2O/c1-12(2,3)17-7-4-11(19)18-8-5-10(6-9-18)13(14,15)16/h5,17H,4,6-9H2,1-3H3
InChIKeyYZXLKERBUJZLLU-UHFFFAOYSA-N
XLogP2.49
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.32
LogP ≤ 52.49
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-(tert-butylamino)-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one?
The IUPAC name of 3-(tert-butylamino)-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one (CID 114489807) is 3-(tert-butylamino)-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one.
What is the SMILES notation for 3-(tert-butylamino)-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one?
The canonical SMILES for 3-(tert-butylamino)-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one is CC(C)(C)NCCC(=O)N1CC=C(C(F)(F)F)CC1.
What is the InChIKey of 3-(tert-butylamino)-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one?
The InChIKey is YZXLKERBUJZLLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3N2O/c1-12(2,3)17-7-4-11(19)18-8-5-10(6-9-18)13(14,15)16/h5,17H,4,6-9H2,1-3H3.
What are the key properties of 3-(tert-butylamino)-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one?
3-(tert-butylamino)-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one has a molecular weight of 278.32 g/mol, XLogP of 2.49, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(tert-butylamino)-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one is sourced from PubChem (CID 114489807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).