2-(aminomethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]-4aH-quinolin-4-one

C16H12F3N3O — CID 162533526

IUPAC2-(aminomethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]-4aH-quinolin-4-one
SMILESNCC1=CC(=O)C2C=C(c3ccc(C(F)(F)F)nc3)C=CC2=N1
InChIInChI=1S/C16H12F3N3O/c17-16(18,19)15-4-2-10(8-21-15)9-1-3-13-12(5-9)14(23)6-11(7-20)22-13/h1-6,8,12H,7,20H2
InChIKeyBFOQJDXCJJAQON-UHFFFAOYSA-N
MW319.29 g/mol
LogP2.54
Rot. Bonds2

About 2-(aminomethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]-4aH-quinolin-4-one

2-(aminomethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]-4aH-quinolin-4-one (PubChem CID 162533526) has the molecular formula C16H12F3N3O and a molecular weight of 319.29 g/mol. Its IUPAC name is 2-(aminomethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]-4aH-quinolin-4-one.

Molecular Properties

Compound Name2-(aminomethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]-4aH-quinolin-4-one
PubChem CID162533526
Molecular FormulaC16H12F3N3O
Molecular Weight319.29 g/mol
Exact Mass319.09
IUPAC Name2-(aminomethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]-4aH-quinolin-4-one
SMILESNCC1=CC(=O)C2C=C(c3ccc(C(F)(F)F)nc3)C=CC2=N1
InChIInChI=1S/C16H12F3N3O/c17-16(18,19)15-4-2-10(8-21-15)9-1-3-13-12(5-9)14(23)6-11(7-20)22-13/h1-6,8,12H,7,20H2
InChIKeyBFOQJDXCJJAQON-UHFFFAOYSA-N
XLogP2.54
TPSA68.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.29
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]-4aH-quinolin-4-one?
The IUPAC name of 2-(aminomethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]-4aH-quinolin-4-one (CID 162533526) is 2-(aminomethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]-4aH-quinolin-4-one.
What is the SMILES notation for 2-(aminomethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]-4aH-quinolin-4-one?
The canonical SMILES for 2-(aminomethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]-4aH-quinolin-4-one is NCC1=CC(=O)C2C=C(c3ccc(C(F)(F)F)nc3)C=CC2=N1.
What is the InChIKey of 2-(aminomethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]-4aH-quinolin-4-one?
The InChIKey is BFOQJDXCJJAQON-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3N3O/c17-16(18,19)15-4-2-10(8-21-15)9-1-3-13-12(5-9)14(23)6-11(7-20)22-13/h1-6,8,12H,7,20H2.
What are the key properties of 2-(aminomethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]-4aH-quinolin-4-one?
2-(aminomethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]-4aH-quinolin-4-one has a molecular weight of 319.29 g/mol, XLogP of 2.54, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]-4aH-quinolin-4-one is sourced from PubChem (CID 162533526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).