3-[2-chloro-5-(2,2,2-trifluoroethoxy)phenyl]-7,12-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene

C19H14ClF3N4O — CID 118241226

IUPAC3-[2-chloro-5-(2,2,2-trifluoroethoxy)phenyl]-7,12-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
SMILESCc1ccc2nc(C)c3cnc(-c4cc(OCC(F)(F)F)ccc4Cl)n3c2n1
InChIInChI=1S/C19H14ClF3N4O/c1-10-3-6-15-18(25-10)27-16(11(2)26-15)8-24-17(27)13-7-12(4-5-14(13)20)28-9-19(21,22)23/h3-8H,9H2,1-2H3
InChIKeySLWLKUNCNBINJY-UHFFFAOYSA-N
MW406.80 g/mol
LogP5.16
Rot. Bonds3

About 3-[2-chloro-5-(2,2,2-trifluoroethoxy)phenyl]-7,12-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene

3-[2-chloro-5-(2,2,2-trifluoroethoxy)phenyl]-7,12-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene (PubChem CID 118241226) has the molecular formula C19H14ClF3N4O and a molecular weight of 406.80 g/mol. Its IUPAC name is 3-[2-chloro-5-(2,2,2-trifluoroethoxy)phenyl]-7,12-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene.

Molecular Properties

Compound Name3-[2-chloro-5-(2,2,2-trifluoroethoxy)phenyl]-7,12-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
PubChem CID118241226
Molecular FormulaC19H14ClF3N4O
Molecular Weight406.80 g/mol
Exact Mass406.08
IUPAC Name3-[2-chloro-5-(2,2,2-trifluoroethoxy)phenyl]-7,12-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
SMILESCc1ccc2nc(C)c3cnc(-c4cc(OCC(F)(F)F)ccc4Cl)n3c2n1
InChIInChI=1S/C19H14ClF3N4O/c1-10-3-6-15-18(25-10)27-16(11(2)26-15)8-24-17(27)13-7-12(4-5-14(13)20)28-9-19(21,22)23/h3-8H,9H2,1-2H3
InChIKeySLWLKUNCNBINJY-UHFFFAOYSA-N
XLogP5.16
TPSA52.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.80
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-[2-chloro-5-(2,2,2-trifluoroethoxy)phenyl]-7,12-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-5-(2,2,2-trifluoroethoxy)phenyl]-7,12-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene?
The IUPAC name of 3-[2-chloro-5-(2,2,2-trifluoroethoxy)phenyl]-7,12-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene (CID 118241226) is 3-[2-chloro-5-(2,2,2-trifluoroethoxy)phenyl]-7,12-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene.
What is the SMILES notation for 3-[2-chloro-5-(2,2,2-trifluoroethoxy)phenyl]-7,12-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene?
The canonical SMILES for 3-[2-chloro-5-(2,2,2-trifluoroethoxy)phenyl]-7,12-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene is Cc1ccc2nc(C)c3cnc(-c4cc(OCC(F)(F)F)ccc4Cl)n3c2n1.
What is the InChIKey of 3-[2-chloro-5-(2,2,2-trifluoroethoxy)phenyl]-7,12-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene?
The InChIKey is SLWLKUNCNBINJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClF3N4O/c1-10-3-6-15-18(25-10)27-16(11(2)26-15)8-24-17(27)13-7-12(4-5-14(13)20)28-9-19(21,22)23/h3-8H,9H2,1-2H3.
What are the key properties of 3-[2-chloro-5-(2,2,2-trifluoroethoxy)phenyl]-7,12-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene?
3-[2-chloro-5-(2,2,2-trifluoroethoxy)phenyl]-7,12-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene has a molecular weight of 406.80 g/mol, XLogP of 5.16, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloro-5-(2,2,2-trifluoroethoxy)phenyl]-7,12-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene is sourced from PubChem (CID 118241226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).