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

C13H21F3N2O — CID 114489843

IUPAC6-amino-4-methyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]hexan-1-one
SMILESCC(CCN)CCC(=O)N1CC=C(C(F)(F)F)CC1
InChIInChI=1S/C13H21F3N2O/c1-10(4-7-17)2-3-12(19)18-8-5-11(6-9-18)13(14,15)16/h5,10H,2-4,6-9,17H2,1H3
InChIKeyODNZIHKSEJWHDA-UHFFFAOYSA-N
MW278.32 g/mol
LogP2.47
Rot. Bonds5

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

6-amino-4-methyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]hexan-1-one (PubChem CID 114489843) has the molecular formula C13H21F3N2O and a molecular weight of 278.32 g/mol. Its IUPAC name is 6-amino-4-methyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]hexan-1-one.

Molecular Properties

Compound Name6-amino-4-methyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]hexan-1-one
PubChem CID114489843
Molecular FormulaC13H21F3N2O
Molecular Weight278.32 g/mol
Exact Mass278.16
IUPAC Name6-amino-4-methyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]hexan-1-one
SMILESCC(CCN)CCC(=O)N1CC=C(C(F)(F)F)CC1
InChIInChI=1S/C13H21F3N2O/c1-10(4-7-17)2-3-12(19)18-8-5-11(6-9-18)13(14,15)16/h5,10H,2-4,6-9,17H2,1H3
InChIKeyODNZIHKSEJWHDA-UHFFFAOYSA-N
XLogP2.47
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
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'}

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Frequently Asked Questions

What is the IUPAC name of 6-amino-4-methyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]hexan-1-one?
The IUPAC name of 6-amino-4-methyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]hexan-1-one (CID 114489843) is 6-amino-4-methyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]hexan-1-one.
What is the SMILES notation for 6-amino-4-methyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]hexan-1-one?
The canonical SMILES for 6-amino-4-methyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]hexan-1-one is CC(CCN)CCC(=O)N1CC=C(C(F)(F)F)CC1.
What is the InChIKey of 6-amino-4-methyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]hexan-1-one?
The InChIKey is ODNZIHKSEJWHDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3N2O/c1-10(4-7-17)2-3-12(19)18-8-5-11(6-9-18)13(14,15)16/h5,10H,2-4,6-9,17H2,1H3.
What are the key properties of 6-amino-4-methyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]hexan-1-one?
6-amino-4-methyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]hexan-1-one has a molecular weight of 278.32 g/mol, XLogP of 2.47, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-4-methyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]hexan-1-one is sourced from PubChem (CID 114489843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).