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

C13H21F3N2O — CID 114489941

IUPAC2-(aminomethyl)-2-ethyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one
SMILESCCC(CC)(CN)C(=O)N1CC=C(C(F)(F)F)CC1
InChIInChI=1S/C13H21F3N2O/c1-3-12(4-2,9-17)11(19)18-7-5-10(6-8-18)13(14,15)16/h5H,3-4,6-9,17H2,1-2H3
InChIKeyKBYAINWQUAXUAP-UHFFFAOYSA-N
MW278.32 g/mol
LogP2.47
Rot. Bonds4

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

2-(aminomethyl)-2-ethyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one (PubChem CID 114489941) has the molecular formula C13H21F3N2O and a molecular weight of 278.32 g/mol. Its IUPAC name is 2-(aminomethyl)-2-ethyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one.

Molecular Properties

Compound Name2-(aminomethyl)-2-ethyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one
PubChem CID114489941
Molecular FormulaC13H21F3N2O
Molecular Weight278.32 g/mol
Exact Mass278.16
IUPAC Name2-(aminomethyl)-2-ethyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one
SMILESCCC(CC)(CN)C(=O)N1CC=C(C(F)(F)F)CC1
InChIInChI=1S/C13H21F3N2O/c1-3-12(4-2,9-17)11(19)18-7-5-10(6-8-18)13(14,15)16/h5H,3-4,6-9,17H2,1-2H3
InChIKeyKBYAINWQUAXUAP-UHFFFAOYSA-N
XLogP2.47
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
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 2-(aminomethyl)-2-ethyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-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
(2R)-2-amino-3,3-dimethyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one
CID 104930303
(5-methyl-3,6-dihydro-2H-pyridin-1-yl)-[3-(trifluoromethyl)pyrrolidin-3-yl]methanone
CID 106313755
(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
(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-[3-(trifluoromethyl)pyrrolidin-3-yl]methanone
CID 113581338
4-amino-3-methyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one
CID 113591622
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)-2-methyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
CID 113591634
(2S)-2-amino-3,3-dimethyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one
CID 113591639
3-(ethylamino)-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one
CID 113591640

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-2-ethyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one?
The IUPAC name of 2-(aminomethyl)-2-ethyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one (CID 114489941) is 2-(aminomethyl)-2-ethyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one.
What is the SMILES notation for 2-(aminomethyl)-2-ethyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one?
The canonical SMILES for 2-(aminomethyl)-2-ethyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one is CCC(CC)(CN)C(=O)N1CC=C(C(F)(F)F)CC1.
What is the InChIKey of 2-(aminomethyl)-2-ethyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one?
The InChIKey is KBYAINWQUAXUAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3N2O/c1-3-12(4-2,9-17)11(19)18-7-5-10(6-8-18)13(14,15)16/h5H,3-4,6-9,17H2,1-2H3.
What are the key properties of 2-(aminomethyl)-2-ethyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one?
2-(aminomethyl)-2-ethyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one has a molecular weight of 278.32 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-2-ethyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one is sourced from PubChem (CID 114489941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).