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

C14H23F3N2O — CID 107472806

IUPAC2-(aminomethyl)-4,4-dimethyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]pentan-1-one
SMILESCC(C)(C)CC(CN)C(=O)N1CC=C(C(F)(F)F)CC1
InChIInChI=1S/C14H23F3N2O/c1-13(2,3)8-10(9-18)12(20)19-6-4-11(5-7-19)14(15,16)17/h4,10H,5-9,18H2,1-3H3
InChIKeyMLBAXGMDMOSPFH-UHFFFAOYSA-N
MW292.34 g/mol
LogP2.72
Rot. Bonds3

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

2-(aminomethyl)-4,4-dimethyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]pentan-1-one (PubChem CID 107472806) has the molecular formula C14H23F3N2O and a molecular weight of 292.34 g/mol. Its IUPAC name is 2-(aminomethyl)-4,4-dimethyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]pentan-1-one.

Molecular Properties

Compound Name2-(aminomethyl)-4,4-dimethyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]pentan-1-one
PubChem CID107472806
Molecular FormulaC14H23F3N2O
Molecular Weight292.34 g/mol
Exact Mass292.18
IUPAC Name2-(aminomethyl)-4,4-dimethyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]pentan-1-one
SMILESCC(C)(C)CC(CN)C(=O)N1CC=C(C(F)(F)F)CC1
InChIInChI=1S/C14H23F3N2O/c1-13(2,3)8-10(9-18)12(20)19-6-4-11(5-7-19)14(15,16)17/h4,10H,5-9,18H2,1-3H3
InChIKeyMLBAXGMDMOSPFH-UHFFFAOYSA-N
XLogP2.72
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 ≤ 52.72
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 2-(aminomethyl)-4,4-dimethyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]pentan-1-one?
The IUPAC name of 2-(aminomethyl)-4,4-dimethyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]pentan-1-one (CID 107472806) is 2-(aminomethyl)-4,4-dimethyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]pentan-1-one.
What is the SMILES notation for 2-(aminomethyl)-4,4-dimethyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]pentan-1-one?
The canonical SMILES for 2-(aminomethyl)-4,4-dimethyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]pentan-1-one is CC(C)(C)CC(CN)C(=O)N1CC=C(C(F)(F)F)CC1.
What is the InChIKey of 2-(aminomethyl)-4,4-dimethyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]pentan-1-one?
The InChIKey is MLBAXGMDMOSPFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23F3N2O/c1-13(2,3)8-10(9-18)12(20)19-6-4-11(5-7-19)14(15,16)17/h4,10H,5-9,18H2,1-3H3.
What are the key properties of 2-(aminomethyl)-4,4-dimethyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]pentan-1-one?
2-(aminomethyl)-4,4-dimethyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]pentan-1-one has a molecular weight of 292.34 g/mol, XLogP of 2.72, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-4,4-dimethyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]pentan-1-one is sourced from PubChem (CID 107472806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).