3-amino-5,5-dimethyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]hexan-1-one

C14H23F3N2O — CID 114489768

IUPAC3-amino-5,5-dimethyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]hexan-1-one
SMILESCC(C)(C)CC(N)CC(=O)N1CC=C(C(F)(F)F)CC1
InChIInChI=1S/C14H23F3N2O/c1-13(2,3)9-11(18)8-12(20)19-6-4-10(5-7-19)14(15,16)17/h4,11H,5-9,18H2,1-3H3
InChIKeyLJBAHKXMHJNHDF-UHFFFAOYSA-N
MW292.34 g/mol
LogP2.86
Rot. Bonds3

About 3-amino-5,5-dimethyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]hexan-1-one

3-amino-5,5-dimethyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]hexan-1-one (PubChem CID 114489768) has the molecular formula C14H23F3N2O and a molecular weight of 292.34 g/mol. Its IUPAC name is 3-amino-5,5-dimethyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]hexan-1-one.

Molecular Properties

Compound Name3-amino-5,5-dimethyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]hexan-1-one
PubChem CID114489768
Molecular FormulaC14H23F3N2O
Molecular Weight292.34 g/mol
Exact Mass292.18
IUPAC Name3-amino-5,5-dimethyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]hexan-1-one
SMILESCC(C)(C)CC(N)CC(=O)N1CC=C(C(F)(F)F)CC1
InChIInChI=1S/C14H23F3N2O/c1-13(2,3)9-11(18)8-12(20)19-6-4-10(5-7-19)14(15,16)17/h4,11H,5-9,18H2,1-3H3
InChIKeyLJBAHKXMHJNHDF-UHFFFAOYSA-N
XLogP2.86
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-amino-5,5-dimethyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]hexan-1-one with MolForge

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Related Compounds

(2R)-2-amino-4-methyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]pentan-1-one
CID 104930309
(2S)-2-amino-4-methyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]pentan-1-one
CID 104930310
(3S)-3-(aminomethyl)-5-methyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]hexan-1-one
CID 104930316
(3,3-dimethylpiperidin-2-yl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 105569261
2-(aminomethyl)-4,4-dimethyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]pentan-1-one
CID 107472806
2-amino-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]hexan-1-one
CID 113591625
4-amino-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]pentan-1-one
CID 113591627
2-(aminomethyl)-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]pentan-1-one
CID 113591628
[1-(aminomethyl)cyclobutyl]-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 113591629
3-(ethylamino)-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one
CID 113591640
3-amino-3-cyclopropyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
CID 113591642
5-amino-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]hexan-1-one
CID 113591643

Frequently Asked Questions

What is the IUPAC name of 3-amino-5,5-dimethyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]hexan-1-one?
The IUPAC name of 3-amino-5,5-dimethyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]hexan-1-one (CID 114489768) is 3-amino-5,5-dimethyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]hexan-1-one.
What is the SMILES notation for 3-amino-5,5-dimethyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]hexan-1-one?
The canonical SMILES for 3-amino-5,5-dimethyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]hexan-1-one is CC(C)(C)CC(N)CC(=O)N1CC=C(C(F)(F)F)CC1.
What is the InChIKey of 3-amino-5,5-dimethyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]hexan-1-one?
The InChIKey is LJBAHKXMHJNHDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23F3N2O/c1-13(2,3)9-11(18)8-12(20)19-6-4-10(5-7-19)14(15,16)17/h4,11H,5-9,18H2,1-3H3.
What are the key properties of 3-amino-5,5-dimethyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]hexan-1-one?
3-amino-5,5-dimethyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]hexan-1-one has a molecular weight of 292.34 g/mol, XLogP of 2.86, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5,5-dimethyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]hexan-1-one is sourced from PubChem (CID 114489768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).