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

C12H13F3N4O — CID 59225991

IUPAC4-propan-2-yl-11-(trifluoromethyl)-4,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),10-trien-9-one
SMILESCC(C)N1Cc2[nH]n3c(=O)cc(C(F)(F)F)nc3c2C1
InChIInChI=1S/C12H13F3N4O/c1-6(2)18-4-7-8(5-18)17-19-10(20)3-9(12(13,14)15)16-11(7)19/h3,6,17H,4-5H2,1-2H3
InChIKeyVAUIGEVYIRVJLB-UHFFFAOYSA-N
MW286.26 g/mol
LogP1.77
Rot. Bonds1

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

4-propan-2-yl-11-(trifluoromethyl)-4,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),10-trien-9-one (PubChem CID 59225991) has the molecular formula C12H13F3N4O and a molecular weight of 286.26 g/mol. Its IUPAC name is 4-propan-2-yl-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-propan-2-yl-11-(trifluoromethyl)-4,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),10-trien-9-one
PubChem CID59225991
Molecular FormulaC12H13F3N4O
Molecular Weight286.26 g/mol
Exact Mass286.10
IUPAC Name4-propan-2-yl-11-(trifluoromethyl)-4,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),10-trien-9-one
SMILESCC(C)N1Cc2[nH]n3c(=O)cc(C(F)(F)F)nc3c2C1
InChIInChI=1S/C12H13F3N4O/c1-6(2)18-4-7-8(5-18)17-19-10(20)3-9(12(13,14)15)16-11(7)19/h3,6,17H,4-5H2,1-2H3
InChIKeyVAUIGEVYIRVJLB-UHFFFAOYSA-N
XLogP1.77
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.26
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-propan-2-yl-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-propan-2-yl-11-(trifluoromethyl)-4,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),10-trien-9-one (CID 59225991) is 4-propan-2-yl-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-propan-2-yl-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-propan-2-yl-11-(trifluoromethyl)-4,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),10-trien-9-one is CC(C)N1Cc2[nH]n3c(=O)cc(C(F)(F)F)nc3c2C1.
What is the InChIKey of 4-propan-2-yl-11-(trifluoromethyl)-4,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),10-trien-9-one?
The InChIKey is VAUIGEVYIRVJLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N4O/c1-6(2)18-4-7-8(5-18)17-19-10(20)3-9(12(13,14)15)16-11(7)19/h3,6,17H,4-5H2,1-2H3.
What are the key properties of 4-propan-2-yl-11-(trifluoromethyl)-4,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),10-trien-9-one?
4-propan-2-yl-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 286.26 g/mol, XLogP of 1.77, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propan-2-yl-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 59225991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).