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

C20H16ClF3N4O — CID 118241229

IUPAC3-[2-chloro-5-(3,3,3-trifluoropropoxy)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(OCCC(F)(F)F)ccc4Cl)n3c2n1
InChIInChI=1S/C20H16ClF3N4O/c1-11-3-6-16-19(26-11)28-17(12(2)27-16)10-25-18(28)14-9-13(4-5-15(14)21)29-8-7-20(22,23)24/h3-6,9-10H,7-8H2,1-2H3
InChIKeyGPOILEZOECFBAK-UHFFFAOYSA-N
MW420.82 g/mol
LogP5.55
Rot. Bonds4

About 3-[2-chloro-5-(3,3,3-trifluoropropoxy)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-(3,3,3-trifluoropropoxy)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 118241229) has the molecular formula C20H16ClF3N4O and a molecular weight of 420.82 g/mol. Its IUPAC name is 3-[2-chloro-5-(3,3,3-trifluoropropoxy)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-(3,3,3-trifluoropropoxy)phenyl]-7,12-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
PubChem CID118241229
Molecular FormulaC20H16ClF3N4O
Molecular Weight420.82 g/mol
Exact Mass420.10
IUPAC Name3-[2-chloro-5-(3,3,3-trifluoropropoxy)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(OCCC(F)(F)F)ccc4Cl)n3c2n1
InChIInChI=1S/C20H16ClF3N4O/c1-11-3-6-16-19(26-11)28-17(12(2)27-16)10-25-18(28)14-9-13(4-5-15(14)21)29-8-7-20(22,23)24/h3-6,9-10H,7-8H2,1-2H3
InChIKeyGPOILEZOECFBAK-UHFFFAOYSA-N
XLogP5.55
TPSA52.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.82
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-[2-chloro-5-(3,3,3-trifluoropropoxy)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-(3,3,3-trifluoropropoxy)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-(3,3,3-trifluoropropoxy)phenyl]-7,12-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene (CID 118241229) is 3-[2-chloro-5-(3,3,3-trifluoropropoxy)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-(3,3,3-trifluoropropoxy)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-(3,3,3-trifluoropropoxy)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(OCCC(F)(F)F)ccc4Cl)n3c2n1.
What is the InChIKey of 3-[2-chloro-5-(3,3,3-trifluoropropoxy)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 GPOILEZOECFBAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClF3N4O/c1-11-3-6-16-19(26-11)28-17(12(2)27-16)10-25-18(28)14-9-13(4-5-15(14)21)29-8-7-20(22,23)24/h3-6,9-10H,7-8H2,1-2H3.
What are the key properties of 3-[2-chloro-5-(3,3,3-trifluoropropoxy)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-(3,3,3-trifluoropropoxy)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 420.82 g/mol, XLogP of 5.55, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloro-5-(3,3,3-trifluoropropoxy)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 118241229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).