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

C11H17F3N2O — CID 114489876

IUPAC2-amino-3-methyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one
SMILESCC(C)C(N)C(=O)N1CC=C(C(F)(F)F)CC1
InChIInChI=1S/C11H17F3N2O/c1-7(2)9(15)10(17)16-5-3-8(4-6-16)11(12,13)14/h3,7,9H,4-6,15H2,1-2H3
InChIKeyXXQGECZHENZYJO-UHFFFAOYSA-N
MW250.26 g/mol
LogP1.69
Rot. Bonds2

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

2-amino-3-methyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one (PubChem CID 114489876) has the molecular formula C11H17F3N2O and a molecular weight of 250.26 g/mol. Its IUPAC name is 2-amino-3-methyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one.

Molecular Properties

Compound Name2-amino-3-methyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one
PubChem CID114489876
Molecular FormulaC11H17F3N2O
Molecular Weight250.26 g/mol
Exact Mass250.13
IUPAC Name2-amino-3-methyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one
SMILESCC(C)C(N)C(=O)N1CC=C(C(F)(F)F)CC1
InChIInChI=1S/C11H17F3N2O/c1-7(2)9(15)10(17)16-5-3-8(4-6-16)11(12,13)14/h3,7,9H,4-6,15H2,1-2H3
InChIKeyXXQGECZHENZYJO-UHFFFAOYSA-N
XLogP1.69
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.26
LogP ≤ 51.69
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

(2S,3S)-2-amino-1-(5,6-dihydropyridin-1(2H)-yl)-3-methylpentan-1-one
CID 10774283
2-Amino-1-(3,6-dihydro-2H-pyridin-1-yl)-3-methyl-pentan-1-one
CID 44364213
(Z)-6,6,6-trifluoro-2,3,5,5-tetramethyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]hex-3-enamide
CID 169610911
2-amino-N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)pent-4-enamide
CID 81775184
(2R)-2-amino-3,3-dimethyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one
CID 104930303
(2S)-2-amino-4-methylsulfanyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one
CID 104930306
(2R)-2-amino-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
CID 104930308
(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
(2R)-2-amino-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one
CID 104930312
(2S)-2-amino-3-methyl-N-[2-oxo-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]butanamide
CID 104930314
(2S)-2-amino-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
CID 104930315

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-methyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one?
The IUPAC name of 2-amino-3-methyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one (CID 114489876) is 2-amino-3-methyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one.
What is the SMILES notation for 2-amino-3-methyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one?
The canonical SMILES for 2-amino-3-methyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one is CC(C)C(N)C(=O)N1CC=C(C(F)(F)F)CC1.
What is the InChIKey of 2-amino-3-methyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one?
The InChIKey is XXQGECZHENZYJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3N2O/c1-7(2)9(15)10(17)16-5-3-8(4-6-16)11(12,13)14/h3,7,9H,4-6,15H2,1-2H3.
What are the key properties of 2-amino-3-methyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one?
2-amino-3-methyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one has a molecular weight of 250.26 g/mol, XLogP of 1.69, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-methyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one is sourced from PubChem (CID 114489876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).