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

C12H19F3N2O — CID 114489769

IUPAC3-(propan-2-ylamino)-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
SMILESCC(C)NCCC(=O)N1CC=C(C(F)(F)F)CC1
InChIInChI=1S/C12H19F3N2O/c1-9(2)16-6-3-11(18)17-7-4-10(5-8-17)12(13,14)15/h4,9,16H,3,5-8H2,1-2H3
InChIKeyJYNIPZRXNCPMGK-UHFFFAOYSA-N
MW264.29 g/mol
LogP2.10
Rot. Bonds4

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

3-(propan-2-ylamino)-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one (PubChem CID 114489769) has the molecular formula C12H19F3N2O and a molecular weight of 264.29 g/mol. Its IUPAC name is 3-(propan-2-ylamino)-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(propan-2-ylamino)-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
PubChem CID114489769
Molecular FormulaC12H19F3N2O
Molecular Weight264.29 g/mol
Exact Mass264.14
IUPAC Name3-(propan-2-ylamino)-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
SMILESCC(C)NCCC(=O)N1CC=C(C(F)(F)F)CC1
InChIInChI=1S/C12H19F3N2O/c1-9(2)16-6-3-11(18)17-7-4-10(5-8-17)12(13,14)15/h4,9,16H,3,5-8H2,1-2H3
InChIKeyJYNIPZRXNCPMGK-UHFFFAOYSA-N
XLogP2.10
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.29
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-{[1-(3,3,4,4,4-pentafluorobutyl)-1,2,5,6-tetrahydropyridin-3-yl]methyl}acetamide
CID 50962805
N-[(1R)-1-cyclohexa-1,5-dien-1-ylethyl]-4,4,4-trifluorobutanamide
CID 171777665
N-[1-(1-{2-[(aminocarbonyl)amino]ethyl}-1,2,5,6-tetrahydropyridin-3-yl)-2,2,2-trifluoroethyl]acetamide
CID 50953572
1-[3-(Ethylamino)butyl]-5-(trifluoromethyl)pyridin-2-one
CID 63279865
1-[3-(Propylamino)butyl]-5-(trifluoromethyl)pyridin-2-one
CID 63279950
3,3,3-trifluoro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)-2-(trifluoromethyl)propanamide
CID 103310457
2,2-difluoro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)acetamide
CID 103514298
azetidin-3-yl-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 104437943
(2R)-2-amino-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
CID 104930308
(2R)-2-amino-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one
CID 104930312
(2S)-2-amino-3-methyl-N-[2-oxo-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]butanamide
CID 104930314
(2S)-2-amino-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
CID 104930315

Frequently Asked Questions

What is the IUPAC name of 3-(propan-2-ylamino)-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one?
The IUPAC name of 3-(propan-2-ylamino)-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one (CID 114489769) is 3-(propan-2-ylamino)-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one.
What is the SMILES notation for 3-(propan-2-ylamino)-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one?
The canonical SMILES for 3-(propan-2-ylamino)-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one is CC(C)NCCC(=O)N1CC=C(C(F)(F)F)CC1.
What is the InChIKey of 3-(propan-2-ylamino)-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one?
The InChIKey is JYNIPZRXNCPMGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N2O/c1-9(2)16-6-3-11(18)17-7-4-10(5-8-17)12(13,14)15/h4,9,16H,3,5-8H2,1-2H3.
What are the key properties of 3-(propan-2-ylamino)-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one?
3-(propan-2-ylamino)-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one has a molecular weight of 264.29 g/mol, XLogP of 2.10, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(propan-2-ylamino)-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one is sourced from PubChem (CID 114489769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).