8-butyl-12-methyl-5-(trifluoromethyl)-1,6,8,10,11-pentazatricyclo[7.3.0.03,7]dodeca-3(7),5,9,11-tetraen-2-one

C13H14F3N5O — CID 58081743

IUPAC8-butyl-12-methyl-5-(trifluoromethyl)-1,6,8,10,11-pentazatricyclo[7.3.0.03,7]dodeca-3(7),5,9,11-tetraen-2-one
SMILESCCCCn1c2c(c(=O)n3c(C)nnc13)CC(C(F)(F)F)=N2
InChIInChI=1S/C13H14F3N5O/c1-3-4-5-20-10-8(6-9(17-10)13(14,15)16)11(22)21-7(2)18-19-12(20)21/h3-6H2,1-2H3
InChIKeyKPVVNYRZJONIDP-UHFFFAOYSA-N
MW313.28 g/mol
LogP2.19
Rot. Bonds3

About 8-butyl-12-methyl-5-(trifluoromethyl)-1,6,8,10,11-pentazatricyclo[7.3.0.03,7]dodeca-3(7),5,9,11-tetraen-2-one

8-butyl-12-methyl-5-(trifluoromethyl)-1,6,8,10,11-pentazatricyclo[7.3.0.03,7]dodeca-3(7),5,9,11-tetraen-2-one (PubChem CID 58081743) has the molecular formula C13H14F3N5O and a molecular weight of 313.28 g/mol. Its IUPAC name is 8-butyl-12-methyl-5-(trifluoromethyl)-1,6,8,10,11-pentazatricyclo[7.3.0.03,7]dodeca-3(7),5,9,11-tetraen-2-one.

Molecular Properties

Compound Name8-butyl-12-methyl-5-(trifluoromethyl)-1,6,8,10,11-pentazatricyclo[7.3.0.03,7]dodeca-3(7),5,9,11-tetraen-2-one
PubChem CID58081743
Molecular FormulaC13H14F3N5O
Molecular Weight313.28 g/mol
Exact Mass313.12
IUPAC Name8-butyl-12-methyl-5-(trifluoromethyl)-1,6,8,10,11-pentazatricyclo[7.3.0.03,7]dodeca-3(7),5,9,11-tetraen-2-one
SMILESCCCCn1c2c(c(=O)n3c(C)nnc13)CC(C(F)(F)F)=N2
InChIInChI=1S/C13H14F3N5O/c1-3-4-5-20-10-8(6-9(17-10)13(14,15)16)11(22)21-7(2)18-19-12(20)21/h3-6H2,1-2H3
InChIKeyKPVVNYRZJONIDP-UHFFFAOYSA-N
XLogP2.19
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.28
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 8-butyl-12-methyl-5-(trifluoromethyl)-1,6,8,10,11-pentazatricyclo[7.3.0.03,7]dodeca-3(7),5,9,11-tetraen-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-butyl-12-methyl-5-(trifluoromethyl)-1,6,8,10,11-pentazatricyclo[7.3.0.03,7]dodeca-3(7),5,9,11-tetraen-2-one?
The IUPAC name of 8-butyl-12-methyl-5-(trifluoromethyl)-1,6,8,10,11-pentazatricyclo[7.3.0.03,7]dodeca-3(7),5,9,11-tetraen-2-one (CID 58081743) is 8-butyl-12-methyl-5-(trifluoromethyl)-1,6,8,10,11-pentazatricyclo[7.3.0.03,7]dodeca-3(7),5,9,11-tetraen-2-one.
What is the SMILES notation for 8-butyl-12-methyl-5-(trifluoromethyl)-1,6,8,10,11-pentazatricyclo[7.3.0.03,7]dodeca-3(7),5,9,11-tetraen-2-one?
The canonical SMILES for 8-butyl-12-methyl-5-(trifluoromethyl)-1,6,8,10,11-pentazatricyclo[7.3.0.03,7]dodeca-3(7),5,9,11-tetraen-2-one is CCCCn1c2c(c(=O)n3c(C)nnc13)CC(C(F)(F)F)=N2.
What is the InChIKey of 8-butyl-12-methyl-5-(trifluoromethyl)-1,6,8,10,11-pentazatricyclo[7.3.0.03,7]dodeca-3(7),5,9,11-tetraen-2-one?
The InChIKey is KPVVNYRZJONIDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N5O/c1-3-4-5-20-10-8(6-9(17-10)13(14,15)16)11(22)21-7(2)18-19-12(20)21/h3-6H2,1-2H3.
What are the key properties of 8-butyl-12-methyl-5-(trifluoromethyl)-1,6,8,10,11-pentazatricyclo[7.3.0.03,7]dodeca-3(7),5,9,11-tetraen-2-one?
8-butyl-12-methyl-5-(trifluoromethyl)-1,6,8,10,11-pentazatricyclo[7.3.0.03,7]dodeca-3(7),5,9,11-tetraen-2-one has a molecular weight of 313.28 g/mol, XLogP of 2.19, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-butyl-12-methyl-5-(trifluoromethyl)-1,6,8,10,11-pentazatricyclo[7.3.0.03,7]dodeca-3(7),5,9,11-tetraen-2-one is sourced from PubChem (CID 58081743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).