2-(aminomethyl)-4-methyl-1-[4-(trifluoromethyl)-3-pyridinyl]pentan-1-one

C13H17F3N2O — CID 102709439

IUPAC2-(aminomethyl)-4-methyl-1-[4-(trifluoromethyl)-3-pyridinyl]pentan-1-one
SMILESCC(C)CC(CN)C(=O)c1cnccc1C(F)(F)F
InChIInChI=1S/C13H17F3N2O/c1-8(2)5-9(6-17)12(19)10-7-18-4-3-11(10)13(14,15)16/h3-4,7-9H,5-6,17H2,1-2H3
InChIKeyFWYQULFLKOHUTP-UHFFFAOYSA-N
MW274.29 g/mol
LogP2.90
Rot. Bonds5

About 2-(aminomethyl)-4-methyl-1-[4-(trifluoromethyl)-3-pyridinyl]pentan-1-one

2-(aminomethyl)-4-methyl-1-[4-(trifluoromethyl)-3-pyridinyl]pentan-1-one (PubChem CID 102709439) has the molecular formula C13H17F3N2O and a molecular weight of 274.29 g/mol. Its IUPAC name is 2-(aminomethyl)-4-methyl-1-[4-(trifluoromethyl)-3-pyridinyl]pentan-1-one.

Molecular Properties

Compound Name2-(aminomethyl)-4-methyl-1-[4-(trifluoromethyl)-3-pyridinyl]pentan-1-one
PubChem CID102709439
Molecular FormulaC13H17F3N2O
Molecular Weight274.29 g/mol
Exact Mass274.13
IUPAC Name2-(aminomethyl)-4-methyl-1-[4-(trifluoromethyl)-3-pyridinyl]pentan-1-one
SMILESCC(C)CC(CN)C(=O)c1cnccc1C(F)(F)F
InChIInChI=1S/C13H17F3N2O/c1-8(2)5-9(6-17)12(19)10-7-18-4-3-11(10)13(14,15)16/h3-4,7-9H,5-6,17H2,1-2H3
InChIKeyFWYQULFLKOHUTP-UHFFFAOYSA-N
XLogP2.90
TPSA55.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.29
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-4-methyl-1-[4-(trifluoromethyl)-3-pyridinyl]pentan-1-one?
The IUPAC name of 2-(aminomethyl)-4-methyl-1-[4-(trifluoromethyl)-3-pyridinyl]pentan-1-one (CID 102709439) is 2-(aminomethyl)-4-methyl-1-[4-(trifluoromethyl)-3-pyridinyl]pentan-1-one.
What is the SMILES notation for 2-(aminomethyl)-4-methyl-1-[4-(trifluoromethyl)-3-pyridinyl]pentan-1-one?
The canonical SMILES for 2-(aminomethyl)-4-methyl-1-[4-(trifluoromethyl)-3-pyridinyl]pentan-1-one is CC(C)CC(CN)C(=O)c1cnccc1C(F)(F)F.
What is the InChIKey of 2-(aminomethyl)-4-methyl-1-[4-(trifluoromethyl)-3-pyridinyl]pentan-1-one?
The InChIKey is FWYQULFLKOHUTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2O/c1-8(2)5-9(6-17)12(19)10-7-18-4-3-11(10)13(14,15)16/h3-4,7-9H,5-6,17H2,1-2H3.
What are the key properties of 2-(aminomethyl)-4-methyl-1-[4-(trifluoromethyl)-3-pyridinyl]pentan-1-one?
2-(aminomethyl)-4-methyl-1-[4-(trifluoromethyl)-3-pyridinyl]pentan-1-one has a molecular weight of 274.29 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-4-methyl-1-[4-(trifluoromethyl)-3-pyridinyl]pentan-1-one is sourced from PubChem (CID 102709439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).