2-[1-(aminomethyl)cyclobutyl]-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone

C13H19F3N2O — CID 114489797

IUPAC2-[1-(aminomethyl)cyclobutyl]-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone
SMILESNCC1(CC(=O)N2CC=C(C(F)(F)F)CC2)CCC1
InChIInChI=1S/C13H19F3N2O/c14-13(15,16)10-2-6-18(7-3-10)11(19)8-12(9-17)4-1-5-12/h2H,1,3-9,17H2
InChIKeySLOZPSDBXHPCCF-UHFFFAOYSA-N
MW276.30 g/mol
LogP2.23
Rot. Bonds3

About 2-[1-(aminomethyl)cyclobutyl]-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone

2-[1-(aminomethyl)cyclobutyl]-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone (PubChem CID 114489797) has the molecular formula C13H19F3N2O and a molecular weight of 276.30 g/mol. Its IUPAC name is 2-[1-(aminomethyl)cyclobutyl]-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone.

Molecular Properties

Compound Name2-[1-(aminomethyl)cyclobutyl]-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone
PubChem CID114489797
Molecular FormulaC13H19F3N2O
Molecular Weight276.30 g/mol
Exact Mass276.14
IUPAC Name2-[1-(aminomethyl)cyclobutyl]-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone
SMILESNCC1(CC(=O)N2CC=C(C(F)(F)F)CC2)CCC1
InChIInChI=1S/C13H19F3N2O/c14-13(15,16)10-2-6-18(7-3-10)11(19)8-12(9-17)4-1-5-12/h2H,1,3-9,17H2
InChIKeySLOZPSDBXHPCCF-UHFFFAOYSA-N
XLogP2.23
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 52.23
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

(3S)-3-(aminomethyl)-5-methyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]hexan-1-one
CID 104930316
[1-(aminomethyl)cyclobutyl]-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 113591629
3-(aminomethyl)-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]pentan-1-one
CID 113591655
[1-(aminomethyl)cycloheptyl]-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 114489765
3-amino-5,5-dimethyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]hexan-1-one
CID 114489768
[1-(aminomethyl)cyclopentyl]-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 114489779
3-(aminomethyl)-5-methyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]hexan-1-one
CID 114489792
(3-propylpyrrolidin-3-yl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 114489810
4-(2-aminoethyl)-5-methyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]hexan-1-one
CID 114489812
6-amino-4,4-dimethyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]hexan-1-one
CID 114489815
[1-(aminomethyl)cyclohexyl]-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 114489827
2-[1-(aminomethyl)cyclohexyl]-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 114489831

Frequently Asked Questions

What is the IUPAC name of 2-[1-(aminomethyl)cyclobutyl]-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone?
The IUPAC name of 2-[1-(aminomethyl)cyclobutyl]-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone (CID 114489797) is 2-[1-(aminomethyl)cyclobutyl]-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone.
What is the SMILES notation for 2-[1-(aminomethyl)cyclobutyl]-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone?
The canonical SMILES for 2-[1-(aminomethyl)cyclobutyl]-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone is NCC1(CC(=O)N2CC=C(C(F)(F)F)CC2)CCC1.
What is the InChIKey of 2-[1-(aminomethyl)cyclobutyl]-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone?
The InChIKey is SLOZPSDBXHPCCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3N2O/c14-13(15,16)10-2-6-18(7-3-10)11(19)8-12(9-17)4-1-5-12/h2H,1,3-9,17H2.
What are the key properties of 2-[1-(aminomethyl)cyclobutyl]-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone?
2-[1-(aminomethyl)cyclobutyl]-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone has a molecular weight of 276.30 g/mol, XLogP of 2.23, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(aminomethyl)cyclobutyl]-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone is sourced from PubChem (CID 114489797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).