8-[2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-pyridinyl]-3H-1,2,3-benzotriazin-4-one

C20H12F4N4O — CID 178059717

IUPAC8-[2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-pyridinyl]-3H-1,2,3-benzotriazin-4-one
SMILESO=c1[nH]nnc2c(-c3ccnc(Cc4cc(F)cc(C(F)(F)F)c4)c3)cccc12
InChIInChI=1S/C20H12F4N4O/c21-14-7-11(6-13(10-14)20(22,23)24)8-15-9-12(4-5-25-15)16-2-1-3-17-18(16)26-28-27-19(17)29/h1-7,9-10H,8H2,(H,26,27,29)
InChIKeyGASWCTAFARSZAM-UHFFFAOYSA-N
MW400.34 g/mol
LogP4.13
Rot. Bonds3

About 8-[2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-pyridinyl]-3H-1,2,3-benzotriazin-4-one

8-[2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-pyridinyl]-3H-1,2,3-benzotriazin-4-one (PubChem CID 178059717) has the molecular formula C20H12F4N4O and a molecular weight of 400.34 g/mol. Its IUPAC name is 8-[2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-pyridinyl]-3H-1,2,3-benzotriazin-4-one.

Molecular Properties

Compound Name8-[2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-pyridinyl]-3H-1,2,3-benzotriazin-4-one
PubChem CID178059717
Molecular FormulaC20H12F4N4O
Molecular Weight400.34 g/mol
Exact Mass400.09
IUPAC Name8-[2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-pyridinyl]-3H-1,2,3-benzotriazin-4-one
SMILESO=c1[nH]nnc2c(-c3ccnc(Cc4cc(F)cc(C(F)(F)F)c4)c3)cccc12
InChIInChI=1S/C20H12F4N4O/c21-14-7-11(6-13(10-14)20(22,23)24)8-15-9-12(4-5-25-15)16-2-1-3-17-18(16)26-28-27-19(17)29/h1-7,9-10H,8H2,(H,26,27,29)
InChIKeyGASWCTAFARSZAM-UHFFFAOYSA-N
XLogP4.13
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.34
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-[2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-pyridinyl]-3H-1,2,3-benzotriazin-4-one?
The IUPAC name of 8-[2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-pyridinyl]-3H-1,2,3-benzotriazin-4-one (CID 178059717) is 8-[2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-pyridinyl]-3H-1,2,3-benzotriazin-4-one.
What is the SMILES notation for 8-[2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-pyridinyl]-3H-1,2,3-benzotriazin-4-one?
The canonical SMILES for 8-[2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-pyridinyl]-3H-1,2,3-benzotriazin-4-one is O=c1[nH]nnc2c(-c3ccnc(Cc4cc(F)cc(C(F)(F)F)c4)c3)cccc12.
What is the InChIKey of 8-[2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-pyridinyl]-3H-1,2,3-benzotriazin-4-one?
The InChIKey is GASWCTAFARSZAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12F4N4O/c21-14-7-11(6-13(10-14)20(22,23)24)8-15-9-12(4-5-25-15)16-2-1-3-17-18(16)26-28-27-19(17)29/h1-7,9-10H,8H2,(H,26,27,29).
What are the key properties of 8-[2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-pyridinyl]-3H-1,2,3-benzotriazin-4-one?
8-[2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-pyridinyl]-3H-1,2,3-benzotriazin-4-one has a molecular weight of 400.34 g/mol, XLogP of 4.13, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-pyridinyl]-3H-1,2,3-benzotriazin-4-one is sourced from PubChem (CID 178059717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).