10-(4-chlorophenyl)-11-methyl-2-(trifluoromethyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene

C17H13ClF3N3 — CID 1319941

IUPAC10-(4-chlorophenyl)-11-methyl-2-(trifluoromethyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene
SMILESCc1nn2c(C(F)(F)F)c3c(nc2c1-c1ccc(Cl)cc1)CCC3
InChIInChI=1S/C17H13ClF3N3/c1-9-14(10-5-7-11(18)8-6-10)16-22-13-4-2-3-12(13)15(17(19,20)21)24(16)23-9/h5-8H,2-4H2,1H3
InChIKeyONMPYEKLNCWFBC-UHFFFAOYSA-N
MW351.76 g/mol
LogP4.87
Rot. Bonds1

About 10-(4-chlorophenyl)-11-methyl-2-(trifluoromethyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene

10-(4-chlorophenyl)-11-methyl-2-(trifluoromethyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene (PubChem CID 1319941) has the molecular formula C17H13ClF3N3 and a molecular weight of 351.76 g/mol. Its IUPAC name is 10-(4-chlorophenyl)-11-methyl-2-(trifluoromethyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene.

Molecular Properties

Compound Name10-(4-chlorophenyl)-11-methyl-2-(trifluoromethyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene
PubChem CID1319941
Molecular FormulaC17H13ClF3N3
Molecular Weight351.76 g/mol
Exact Mass351.08
IUPAC Name10-(4-chlorophenyl)-11-methyl-2-(trifluoromethyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene
SMILESCc1nn2c(C(F)(F)F)c3c(nc2c1-c1ccc(Cl)cc1)CCC3
InChIInChI=1S/C17H13ClF3N3/c1-9-14(10-5-7-11(18)8-6-10)16-22-13-4-2-3-12(13)15(17(19,20)21)24(16)23-9/h5-8H,2-4H2,1H3
InChIKeyONMPYEKLNCWFBC-UHFFFAOYSA-N
XLogP4.87
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.76
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 10-(4-chlorophenyl)-11-methyl-2-(trifluoromethyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene?
The IUPAC name of 10-(4-chlorophenyl)-11-methyl-2-(trifluoromethyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene (CID 1319941) is 10-(4-chlorophenyl)-11-methyl-2-(trifluoromethyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene.
What is the SMILES notation for 10-(4-chlorophenyl)-11-methyl-2-(trifluoromethyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene?
The canonical SMILES for 10-(4-chlorophenyl)-11-methyl-2-(trifluoromethyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene is Cc1nn2c(C(F)(F)F)c3c(nc2c1-c1ccc(Cl)cc1)CCC3.
What is the InChIKey of 10-(4-chlorophenyl)-11-methyl-2-(trifluoromethyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene?
The InChIKey is ONMPYEKLNCWFBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClF3N3/c1-9-14(10-5-7-11(18)8-6-10)16-22-13-4-2-3-12(13)15(17(19,20)21)24(16)23-9/h5-8H,2-4H2,1H3.
What are the key properties of 10-(4-chlorophenyl)-11-methyl-2-(trifluoromethyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene?
10-(4-chlorophenyl)-11-methyl-2-(trifluoromethyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene has a molecular weight of 351.76 g/mol, XLogP of 4.87, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(4-chlorophenyl)-11-methyl-2-(trifluoromethyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene is sourced from PubChem (CID 1319941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).