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

C13H21F3N2O — CID 114489781

IUPAC3-amino-4,4-dimethyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]pentan-1-one
SMILESCC(C)(C)C(N)CC(=O)N1CC=C(C(F)(F)F)CC1
InChIInChI=1S/C13H21F3N2O/c1-12(2,3)10(17)8-11(19)18-6-4-9(5-7-18)13(14,15)16/h4,10H,5-8,17H2,1-3H3
InChIKeyAVLAKSWFSDRKFY-UHFFFAOYSA-N
MW278.32 g/mol
LogP2.47
Rot. Bonds2

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

3-amino-4,4-dimethyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]pentan-1-one (PubChem CID 114489781) has the molecular formula C13H21F3N2O and a molecular weight of 278.32 g/mol. Its IUPAC name is 3-amino-4,4-dimethyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]pentan-1-one.

Molecular Properties

Compound Name3-amino-4,4-dimethyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]pentan-1-one
PubChem CID114489781
Molecular FormulaC13H21F3N2O
Molecular Weight278.32 g/mol
Exact Mass278.16
IUPAC Name3-amino-4,4-dimethyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]pentan-1-one
SMILESCC(C)(C)C(N)CC(=O)N1CC=C(C(F)(F)F)CC1
InChIInChI=1S/C13H21F3N2O/c1-12(2,3)10(17)8-11(19)18-6-4-9(5-7-18)13(14,15)16/h4,10H,5-8,17H2,1-3H3
InChIKeyAVLAKSWFSDRKFY-UHFFFAOYSA-N
XLogP2.47
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.32
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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

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Related Compounds

1-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-4,4,4-trifluorobutan-1-one
CID 121450225
1-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-4,4-difluoropentan-1-one
CID 134370450
6-amino-N-(3,3-difluorobutyl)-N-methylcyclohexa-1,3-diene-1-carboxamide
CID 166810562
(2R)-2-amino-3,3-dimethyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one
CID 104930303
(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
(2S)-2-amino-3-methyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]pentan-1-one
CID 104930320
(3-propan-2-ylpyrrolidin-3-yl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 106981339
2-(aminomethyl)-4,4-dimethyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]pentan-1-one
CID 107472806
(2S)-2-amino-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]pentan-1-one
CID 107570789
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

Frequently Asked Questions

What is the IUPAC name of 3-amino-4,4-dimethyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]pentan-1-one?
The IUPAC name of 3-amino-4,4-dimethyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]pentan-1-one (CID 114489781) is 3-amino-4,4-dimethyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]pentan-1-one.
What is the SMILES notation for 3-amino-4,4-dimethyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]pentan-1-one?
The canonical SMILES for 3-amino-4,4-dimethyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]pentan-1-one is CC(C)(C)C(N)CC(=O)N1CC=C(C(F)(F)F)CC1.
What is the InChIKey of 3-amino-4,4-dimethyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]pentan-1-one?
The InChIKey is AVLAKSWFSDRKFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3N2O/c1-12(2,3)10(17)8-11(19)18-6-4-9(5-7-18)13(14,15)16/h4,10H,5-8,17H2,1-3H3.
What are the key properties of 3-amino-4,4-dimethyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]pentan-1-one?
3-amino-4,4-dimethyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]pentan-1-one has a molecular weight of 278.32 g/mol, XLogP of 2.47, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4,4-dimethyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]pentan-1-one is sourced from PubChem (CID 114489781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).