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

C12H19F3N2O — CID 104930320

IUPAC(2S)-2-amino-3-methyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]pentan-1-one
SMILESCCC(C)[C@H](N)C(=O)N1CC=C(C(F)(F)F)CC1
InChIInChI=1S/C12H19F3N2O/c1-3-8(2)10(16)11(18)17-6-4-9(5-7-17)12(13,14)15/h4,8,10H,3,5-7,16H2,1-2H3/t8?,10-/m0/s1
InChIKeyFUHFSWGNRYJJIR-HTLJXXAVSA-N
MW264.29 g/mol
LogP2.08
Rot. Bonds3

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

(2S)-2-amino-3-methyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]pentan-1-one (PubChem CID 104930320) has the molecular formula C12H19F3N2O and a molecular weight of 264.29 g/mol. Its IUPAC name is (2S)-2-amino-3-methyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]pentan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-3-methyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]pentan-1-one
PubChem CID104930320
Molecular FormulaC12H19F3N2O
Molecular Weight264.29 g/mol
Exact Mass264.14
IUPAC Name(2S)-2-amino-3-methyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]pentan-1-one
SMILESCCC(C)[C@H](N)C(=O)N1CC=C(C(F)(F)F)CC1
InChIInChI=1S/C12H19F3N2O/c1-3-8(2)10(16)11(18)17-6-4-9(5-7-17)12(13,14)15/h4,8,10H,3,5-7,16H2,1-2H3/t8?,10-/m0/s1
InChIKeyFUHFSWGNRYJJIR-HTLJXXAVSA-N
XLogP2.08
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.29
LogP ≤ 52.08
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 (2S)-2-amino-3-methyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]pentan-1-one?
The IUPAC name of (2S)-2-amino-3-methyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]pentan-1-one (CID 104930320) is (2S)-2-amino-3-methyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]pentan-1-one.
What is the SMILES notation for (2S)-2-amino-3-methyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]pentan-1-one?
The canonical SMILES for (2S)-2-amino-3-methyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]pentan-1-one is CCC(C)[C@H](N)C(=O)N1CC=C(C(F)(F)F)CC1.
What is the InChIKey of (2S)-2-amino-3-methyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]pentan-1-one?
The InChIKey is FUHFSWGNRYJJIR-HTLJXXAVSA-N. The full InChI is InChI=1S/C12H19F3N2O/c1-3-8(2)10(16)11(18)17-6-4-9(5-7-17)12(13,14)15/h4,8,10H,3,5-7,16H2,1-2H3/t8?,10-/m0/s1.
What are the key properties of (2S)-2-amino-3-methyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]pentan-1-one?
(2S)-2-amino-3-methyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]pentan-1-one has a molecular weight of 264.29 g/mol, XLogP of 2.08, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-methyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]pentan-1-one is sourced from PubChem (CID 104930320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).