3-[[6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]-1,2,3-benzotriazin-4-one

C18H15F3N4O — CID 55860328

IUPAC3-[[6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]-1,2,3-benzotriazin-4-one
SMILESO=c1c2ccccc2nnn1CN1CCCc2cc(C(F)(F)F)ccc21
InChIInChI=1S/C18H15F3N4O/c19-18(20,21)13-7-8-16-12(10-13)4-3-9-24(16)11-25-17(26)14-5-1-2-6-15(14)22-23-25/h1-2,5-8,10H,3-4,9,11H2
InChIKeyBXKWVGNCXXTINS-UHFFFAOYSA-N
MW360.34 g/mol
LogP3.22
Rot. Bonds2

About 3-[[6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]-1,2,3-benzotriazin-4-one

3-[[6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]-1,2,3-benzotriazin-4-one (PubChem CID 55860328) has the molecular formula C18H15F3N4O and a molecular weight of 360.34 g/mol. Its IUPAC name is 3-[[6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]-1,2,3-benzotriazin-4-one.

Molecular Properties

Compound Name3-[[6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]-1,2,3-benzotriazin-4-one
PubChem CID55860328
Molecular FormulaC18H15F3N4O
Molecular Weight360.34 g/mol
Exact Mass360.12
IUPAC Name3-[[6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]-1,2,3-benzotriazin-4-one
SMILESO=c1c2ccccc2nnn1CN1CCCc2cc(C(F)(F)F)ccc21
InChIInChI=1S/C18H15F3N4O/c19-18(20,21)13-7-8-16-12(10-13)4-3-9-24(16)11-25-17(26)14-5-1-2-6-15(14)22-23-25/h1-2,5-8,10H,3-4,9,11H2
InChIKeyBXKWVGNCXXTINS-UHFFFAOYSA-N
XLogP3.22
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.34
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]-1,2,3-benzotriazin-4-one?
The IUPAC name of 3-[[6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]-1,2,3-benzotriazin-4-one (CID 55860328) is 3-[[6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]-1,2,3-benzotriazin-4-one.
What is the SMILES notation for 3-[[6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]-1,2,3-benzotriazin-4-one?
The canonical SMILES for 3-[[6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]-1,2,3-benzotriazin-4-one is O=c1c2ccccc2nnn1CN1CCCc2cc(C(F)(F)F)ccc21.
What is the InChIKey of 3-[[6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]-1,2,3-benzotriazin-4-one?
The InChIKey is BXKWVGNCXXTINS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N4O/c19-18(20,21)13-7-8-16-12(10-13)4-3-9-24(16)11-25-17(26)14-5-1-2-6-15(14)22-23-25/h1-2,5-8,10H,3-4,9,11H2.
What are the key properties of 3-[[6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]-1,2,3-benzotriazin-4-one?
3-[[6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]-1,2,3-benzotriazin-4-one has a molecular weight of 360.34 g/mol, XLogP of 3.22, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]-1,2,3-benzotriazin-4-one is sourced from PubChem (CID 55860328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).