4-methyl-11-(trifluoromethyl)-4,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),10-trien-9-one

C10H9F3N4O — CID 143674493

IUPAC4-methyl-11-(trifluoromethyl)-4,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),10-trien-9-one
SMILESCN1Cc2[nH]n3c(=O)cc(C(F)(F)F)nc3c2C1
InChIInChI=1S/C10H9F3N4O/c1-16-3-5-6(4-16)15-17-8(18)2-7(10(11,12)13)14-9(5)17/h2,15H,3-4H2,1H3
InChIKeyQXGLJJDJXAFDEE-UHFFFAOYSA-N
MW258.20 g/mol
LogP0.99
Rot. Bonds

About 4-methyl-11-(trifluoromethyl)-4,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),10-trien-9-one

4-methyl-11-(trifluoromethyl)-4,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),10-trien-9-one (PubChem CID 143674493) has the molecular formula C10H9F3N4O and a molecular weight of 258.20 g/mol. Its IUPAC name is 4-methyl-11-(trifluoromethyl)-4,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),10-trien-9-one.

Molecular Properties

Compound Name4-methyl-11-(trifluoromethyl)-4,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),10-trien-9-one
PubChem CID143674493
Molecular FormulaC10H9F3N4O
Molecular Weight258.20 g/mol
Exact Mass258.07
IUPAC Name4-methyl-11-(trifluoromethyl)-4,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),10-trien-9-one
SMILESCN1Cc2[nH]n3c(=O)cc(C(F)(F)F)nc3c2C1
InChIInChI=1S/C10H9F3N4O/c1-16-3-5-6(4-16)15-17-8(18)2-7(10(11,12)13)14-9(5)17/h2,15H,3-4H2,1H3
InChIKeyQXGLJJDJXAFDEE-UHFFFAOYSA-N
XLogP0.99
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.20
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-11-(trifluoromethyl)-4,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),10-trien-9-one?
The IUPAC name of 4-methyl-11-(trifluoromethyl)-4,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),10-trien-9-one (CID 143674493) is 4-methyl-11-(trifluoromethyl)-4,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),10-trien-9-one.
What is the SMILES notation for 4-methyl-11-(trifluoromethyl)-4,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),10-trien-9-one?
The canonical SMILES for 4-methyl-11-(trifluoromethyl)-4,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),10-trien-9-one is CN1Cc2[nH]n3c(=O)cc(C(F)(F)F)nc3c2C1.
What is the InChIKey of 4-methyl-11-(trifluoromethyl)-4,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),10-trien-9-one?
The InChIKey is QXGLJJDJXAFDEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3N4O/c1-16-3-5-6(4-16)15-17-8(18)2-7(10(11,12)13)14-9(5)17/h2,15H,3-4H2,1H3.
What are the key properties of 4-methyl-11-(trifluoromethyl)-4,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),10-trien-9-one?
4-methyl-11-(trifluoromethyl)-4,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),10-trien-9-one has a molecular weight of 258.20 g/mol, XLogP of 0.99, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-11-(trifluoromethyl)-4,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),10-trien-9-one is sourced from PubChem (CID 143674493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).